Ca4La2Ir
Alexandria ALEXAlex-ID: agm015864041 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1904_spg12
La2Ir Ca
2025-04-30 11:20:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015864041).
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 agm015864041
data_agm015864041
_cell_length_a 8.86629
_cell_length_b 8.86629
_cell_length_c 7.95682
_cell_angle_alpha 76.81829
_cell_angle_beta 103.18171
_cell_angle_gamma 153.35328
_cell_volume 272.71478
_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 0.83501 0.16499 0.92217 1.00000
Ca2 Ca 0.16499 0.83501 0.07783 1.00000
Ca3 Ca 0.82884 0.17116 0.41001 1.00000
Ca4 Ca 0.17116 0.82884 0.58999 1.00000
La1 La 0.50208 0.49792 0.26220 1.00000
La2 La 0.49792 0.50208 0.73780 1.00000
Ir1 Ir 0.00000 0.00000 0.50000 1.00000
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