LaIr3
Alexandria ALEXAlex-ID: agm010193385 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_3767_spg12
LaIr3
2024-05-04 11:17:44.673530
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010193385).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm010193385
data_agm010193385
_cell_length_a 5.40844
_cell_length_b 5.40844
_cell_length_c 17.76495
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 450.02650
_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 0.66667 0.33333 0.54088 1.00000
La2 La 0.33333 0.66667 0.04088 1.00000
La3 La 0.33333 0.66667 0.45912 1.00000
La4 La 0.66667 0.33333 0.95912 1.00000
La5 La 0.66667 0.33333 0.75000 1.00000
La6 La 0.33333 0.66667 0.25000 1.00000
Ir1 Ir 0.33210 0.16605 0.12895 1.00000
Ir2 Ir 0.83395 0.16605 0.12895 1.00000
Ir3 Ir 0.83395 0.66790 0.12895 1.00000
Ir4 Ir 0.66790 0.83395 0.62895 1.00000
Ir5 Ir 0.16605 0.83395 0.62895 1.00000
Ir6 Ir 0.16605 0.33210 0.62895 1.00000
Ir7 Ir 0.16605 0.83395 0.87105 1.00000
Ir8 Ir 0.66790 0.83395 0.87105 1.00000
Ir9 Ir 0.16605 0.33210 0.87105 1.00000
Ir10 Ir 0.83395 0.16605 0.37105 1.00000
Ir11 Ir 0.33210 0.16605 0.37105 1.00000
Ir12 Ir 0.83395 0.66790 0.37105 1.00000
Ir13 Ir 0.66667 0.33333 0.25000 1.00000
Ir14 Ir 0.33333 0.66667 0.75000 1.00000
Ir15 Ir 0.00000 0.00000 0.25000 1.00000
Ir16 Ir 0.00000 0.00000 0.75000 1.00000
Ir17 Ir 0.00000 0.00000 0.00000 1.00000
Ir18 Ir 0.00000 0.00000 0.50000 1.00000
