La6TcIr2I3
Alexandria ALEXAlex-ID: agm004647828 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_221_spg12
La2IrI La3TcI3 La4Tc Tc
2022-06-30 06:42:45.304789
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004647828).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004647828
data_agm004647828
_cell_length_a 7.35706
_cell_length_b 7.35706
_cell_length_c 8.59292
_cell_angle_alpha 98.20937
_cell_angle_beta 98.20937
_cell_angle_gamma 120.00204
_cell_volume 386.00813
_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 0.93839 0.61085 0.81470 1.00000
La2 La 0.73408 0.73408 0.18561 1.00000
La3 La 0.06161 0.38915 0.18530 1.00000
La4 La 0.61085 0.93839 0.81470 1.00000
La5 La 0.26592 0.26592 0.81439 1.00000
La6 La 0.38915 0.06161 0.18530 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.33324 0.66676 0.00000 1.00000
Ir2 Ir 0.66676 0.33324 0.00000 1.00000
I1 I 0.16514 0.83486 0.50000 1.00000
I2 I 0.83486 0.16514 0.50000 1.00000
I3 I 0.50000 0.50000 0.50000 1.00000
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