TaFe2CoH8
Alexandria ALEXAlex-ID: agm007154608 · 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
ABC2D8_1001_spg12
FeH TaCoH3 H2
2024-03-26 08:18:09.877554
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007154608).
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 agm007154608
data_agm007154608
_cell_length_a 4.09918
_cell_length_b 4.10320
_cell_length_c 5.04778
_cell_angle_alpha 112.23447
_cell_angle_beta 112.24101
_cell_angle_gamma 89.73566
_cell_volume 71.78383
_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
Ta1 Ta 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.25039 0.74982 0.50028 1.00000
Fe2 Fe 0.74961 0.25018 0.49972 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
H1 H 0.06431 0.63333 0.74338 1.00000
H2 H 0.41543 0.41545 0.58062 1.00000
H3 H 0.93569 0.36667 0.25662 1.00000
H4 H 0.63360 0.06493 0.74310 1.00000
H5 H 0.36640 0.93507 0.25690 1.00000
H6 H 0.89832 0.89848 0.26397 1.00000
H7 H 0.10168 0.10152 0.73603 1.00000
H8 H 0.58457 0.58455 0.41938 1.00000
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