V2Fe(CoH4)3
Alexandria ALEXAlex-ID: agm006541542 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_434_spg1
FeCo3H4 H2 VH2
2024-02-26 10:36:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006541542).
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 agm006541542
data_agm006541542
_cell_length_a 4.97538
_cell_length_b 5.15322
_cell_length_c 5.34369
_cell_angle_alpha 107.10570
_cell_angle_beta 99.13833
_cell_angle_gamma 116.58466
_cell_volume 110.13410
_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
V1 V 0.49643 0.47134 0.83677 1.00000
V2 V 0.48621 0.49363 0.38354 1.00000
Fe1 Fe 0.01305 0.98741 0.90215 1.00000
Co1 Co 0.07981 0.55638 0.06258 1.00000
Co2 Co 0.56137 0.05512 0.04339 1.00000
Co3 Co 0.02191 0.53871 0.55362 1.00000
H1 H 0.71122 0.27382 0.87866 1.00000
H2 H 0.18407 0.29756 0.51233 1.00000
H3 H 0.05692 0.26664 0.78920 1.00000
H4 H 0.97466 0.23820 0.17297 1.00000
H5 H 0.61535 0.82610 0.75745 1.00000
H6 H 0.25481 0.71984 0.40384 1.00000
H7 H 0.48809 0.75083 0.15827 1.00000
H8 H 0.90932 0.80386 0.54707 1.00000
H9 H 0.89822 0.76727 0.08942 1.00000
H10 H 0.29625 0.00842 0.76966 1.00000
H11 H 0.28859 0.05865 0.18320 1.00000
H12 H 0.62743 0.29876 0.54144 1.00000
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