Nb4GaHPt2
Alexandria ALEXAlex-ID: agm007454743 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_674_spg63
Nb5Ga3H NbPt NbH2
2024-03-06 02:22:00.844954
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007454743).
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 agm007454743
data_agm007454743
_cell_length_a 5.16381
_cell_length_b 5.16381
_cell_length_c 13.76108
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 136.63199
_cell_volume 251.96981
_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 0.20302 0.79698 0.87056 1.00000
Nb2 Nb 0.79698 0.20302 0.37056 1.00000
Nb3 Nb 0.93122 0.06878 0.14352 1.00000
Nb4 Nb 0.06878 0.93122 0.64352 1.00000
Nb5 Nb 0.38451 0.61549 0.53068 1.00000
Nb6 Nb 0.61549 0.38451 0.03068 1.00000
Nb7 Nb 0.20478 0.79522 0.22163 1.00000
Nb8 Nb 0.79522 0.20478 0.72163 1.00000
Ga1 Ga 0.49845 0.50155 0.29538 1.00000
Ga2 Ga 0.50155 0.49845 0.79538 1.00000
H1 H 0.76420 0.23580 0.22848 1.00000
H2 H 0.23580 0.76420 0.72848 1.00000
Pt1 Pt 0.07003 0.92997 0.41971 1.00000
Pt2 Pt 0.92997 0.07003 0.91971 1.00000
Pt3 Pt 0.67407 0.32593 0.54005 1.00000
Pt4 Pt 0.32593 0.67407 0.04005 1.00000
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