La5IrAu2
Alexandria ALEXAlex-ID: agm047478962 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_241_spg62
La5IrAu2
2024-11-15 07:20:30.880438
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047478962).
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 agm047478962
data_agm047478962
_cell_length_a 8.87280
_cell_length_b 8.58669
_cell_length_c 12.41071
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 945.54686
_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 0.54545 0.75000 0.49271 1.00000
La2 La 0.45455 0.25000 0.50729 1.00000
La3 La 0.04545 0.25000 0.00729 1.00000
La4 La 0.95455 0.75000 0.99271 1.00000
La5 La 0.82263 0.46060 0.57601 1.00000
La6 La 0.17737 0.53940 0.42399 1.00000
La7 La 0.32263 0.53940 0.92399 1.00000
La8 La 0.17737 0.96060 0.42399 1.00000
La9 La 0.67737 0.46060 0.07601 1.00000
La10 La 0.82263 0.03940 0.57601 1.00000
La11 La 0.67737 0.03940 0.07601 1.00000
La12 La 0.32263 0.96060 0.92399 1.00000
La13 La 0.66141 0.75000 0.78626 1.00000
La14 La 0.33859 0.25000 0.21374 1.00000
La15 La 0.16141 0.25000 0.71374 1.00000
La16 La 0.83859 0.75000 0.28626 1.00000
La17 La 0.11812 0.75000 0.70176 1.00000
La18 La 0.88188 0.25000 0.29824 1.00000
La19 La 0.61812 0.25000 0.79824 1.00000
La20 La 0.38188 0.75000 0.20176 1.00000
Ir1 Ir 0.93788 0.75000 0.50785 1.00000
Ir2 Ir 0.06212 0.25000 0.49215 1.00000
Ir3 Ir 0.43788 0.25000 0.99215 1.00000
Ir4 Ir 0.56212 0.75000 0.00785 1.00000
Au1 Au 0.92324 0.02557 0.82709 1.00000
Au2 Au 0.07676 0.97443 0.17291 1.00000
Au3 Au 0.42324 0.97443 0.67291 1.00000
Au4 Au 0.07676 0.52557 0.17291 1.00000
Au5 Au 0.57676 0.02557 0.32709 1.00000
Au6 Au 0.92324 0.47443 0.82709 1.00000
Au7 Au 0.57676 0.47443 0.32709 1.00000
Au8 Au 0.42324 0.52557 0.67291 1.00000
