Nb2Cr6AsH
Alexandria ALEXAlex-ID: agm007296027 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1_spg225
Nb5As3 NbH2 NbAs Cr
2024-10-22 10:26:39.697575
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007296027).
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 agm007296027
data_agm007296027
_cell_length_a 5.76567
_cell_length_b 5.76567
_cell_length_c 5.76567
_cell_angle_alpha 126.45329
_cell_angle_beta 114.20847
_cell_angle_gamma 89.75792
_cell_volume 132.91012
_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
Nb1 Nb 0.29661 0.79661 0.50000 1.00000
Nb2 Nb 0.70339 0.20339 0.50000 1.00000
Cr1 Cr 0.17243 0.26567 0.43810 1.00000
Cr2 Cr 0.17243 0.73433 0.90676 1.00000
Cr3 Cr 0.22086 0.22086 0.00000 1.00000
Cr4 Cr 0.77914 0.77914 0.00000 1.00000
Cr5 Cr 0.82757 0.26567 0.09324 1.00000
Cr6 Cr 0.82757 0.73433 0.56190 1.00000
As1 As 0.50000 0.50000 0.00000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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