Ca4InF2
Alexandria ALEXAlex-ID: agm096506136 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_3720_spg71
Ca8In3 Ca CaF2
2025-04-10 18:10:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096506136).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm096506136
data_agm096506136
_cell_length_a 3.77497
_cell_length_b 5.34092
_cell_length_c 9.66406
_cell_angle_alpha 74.07276
_cell_angle_beta 83.08944
_cell_angle_gamma 89.86420
_cell_volume 185.90816
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.77492 0.42785 0.21253 1.00000
Ca2 Ca 0.65094 0.20907 0.65388 1.00000
Ca3 Ca 0.21277 0.81823 0.43398 1.00000
Ca4 Ca 0.10143 0.60666 0.86087 1.00000
In1 In 0.45711 0.01724 0.03676 1.00000
F1 F 0.15228 0.95400 0.65090 1.00000
F2 F 0.15056 0.46695 0.65108 1.00000
Get direct link