Ga4Ir5W
Alexandria ALEXAlex-ID: agm006042012 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_148_spg123
Ir3W Ir2W Ga5Ir3
2023-10-11 01:17:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006042012).
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 agm006042012
data_agm006042012
_cell_length_a 2.91355
_cell_length_b 2.91355
_cell_length_c 17.07988
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 144.98709
_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
Ga1 Ga 0.00000 0.00000 0.20908 1.00000
Ga2 Ga 0.00000 0.00000 0.40269 1.00000
Ga3 Ga 0.00000 0.00000 0.59731 1.00000
Ga4 Ga 0.00000 0.00000 0.79092 1.00000
Ir1 Ir 0.50000 0.50000 0.10786 1.00000
Ir2 Ir 0.50000 0.50000 0.30422 1.00000
Ir3 Ir 0.50000 0.50000 0.50000 1.00000
Ir4 Ir 0.50000 0.50000 0.69578 1.00000
Ir5 Ir 0.50000 0.50000 0.89214 1.00000
W1 W 0.00000 0.00000 0.00000 1.00000
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