An alternative software for calculating lattice parameters from X-ray diffraction data

Red cristalina: un software alternativo para calcular parámetros de red a partir de datos de difracción de rayos X.

Juan Jesús Reyes Valdez

Instituto Politécnico Nacional, CICATA

Unidad Altamira

ORCID 0000-0002-0208-6667

Sandra Edith Benito Santiago

Universidad Politécnica de Altamira

ORCID 0000-0002-5326-0397

Ana Cecilia Espíndola Flores

Instituto Politécnico Nacional, CICATA

Unidad Altamira

ORCID 0000-0001-5525-3927

Received: August 21, 2025 | Accepted: September 25, 2025 | Published: September 27, 2025 |

How to cite:

Reyes-Valdez, J. J., Benito-Santiago, S. E., Espíndola-Flores, A. C. (2025). Crystal Lattice: An alternative software for calculating lattice parameters from X-ray diffraction data. Revista Multidisciplinaria de Ciencia Básica, Humanidades, Arte y Educación, 3(14), 22-27.
https://www.mjshae.org/2025/09/an-alternative-software-for-calculating.html [.RIS]

Abstract:

In materials synthesis research, understanding the lattice parameters is crucial for determining the phase and evolution of a material's microstructure. Crystal Lattice is user-friendly, free software designed to calculate the lattice parameters of the seven crystalline systems using one or more X-ray diffraction (XRD) planes. Developed in an accessible programming environment like Visual Studio, this program employs analytical methods to calculate the lattice parameters. To use the software, users need to input the diffraction angle (2θ) and the Miller indices (hkl); with this information, the program determines the lattice parameters. Additionally, Crystal Lattice can calculate the crystallite size based on the diffraction angle (2θ) and the full width at half maximum (FWHM). The software validation used information from the ICSD (Inorganic Crystal Structure Database) crystallographic card of different chemical compounds. The data was processed using the equation corresponding to each crystal structure. The results were compared with the information provided in the ICSD crystallographic card data, obtaining a mean error of 0.059%.

Keywords: X-ray diffraction; lattice parameters; Miller indices; crystal structure; software.

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