La4Cl3F7
Alexandria ALEXAlex-ID: agm005697236 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C7_31_spg12
La2Cl5 La LaF3
2023-06-29 18:20:11.269937
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697236).
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 agm005697236
data_agm005697236
_cell_length_a 3.90362
_cell_length_b 8.57433
_cell_length_c 8.71513
_cell_angle_alpha 68.18602
_cell_angle_beta 77.05849
_cell_angle_gamma 76.84219
_cell_volume 260.55367
_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
La1 La 0.67576 0.41650 0.23197 1.00000
La2 La 0.32424 0.58350 0.76803 1.00000
La3 La 0.91978 0.87446 0.28598 1.00000
La4 La 0.08022 0.12554 0.71402 1.00000
Cl1 Cl 0.30979 0.15296 0.22746 1.00000
Cl2 Cl 0.69021 0.84704 0.77254 1.00000
Cl3 Cl 0.00000 0.50000 0.50000 1.00000
F1 F 0.35006 0.80655 0.49333 1.00000
F2 F 0.46969 0.27756 0.78306 1.00000
F3 F 0.81785 0.43159 0.93271 1.00000
F4 F 0.64994 0.19345 0.50667 1.00000
F5 F 0.18215 0.56841 0.06729 1.00000
F6 F 0.00000 0.00000 0.00000 1.00000
F7 F 0.53031 0.72244 0.21694 1.00000
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