NbCuPt6
Alexandria ALEXAlex-ID: agm005754493 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_17_spg65
NbCuPt6
2023-07-24 19:33:48.936623
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754493).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005754493
data_agm005754493
_cell_length_a 6.84472
_cell_length_b 6.84472
_cell_length_c 11.19316
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.45468
_cell_volume 494.46095
_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 0.75364 0.24636 0.50000 1.00000
Nb2 Nb 0.24636 0.75364 0.50000 1.00000
Nb3 Nb 0.00000 0.00000 0.75857 1.00000
Nb4 Nb 0.00000 0.00000 0.24143 1.00000
Cu1 Cu 0.74878 0.25122 0.00000 1.00000
Cu2 Cu 0.25122 0.74878 0.00000 1.00000
Cu3 Cu 0.50000 0.50000 0.75501 1.00000
Cu4 Cu 0.50000 0.50000 0.24499 1.00000
Pt1 Pt 0.75082 0.24918 0.75044 1.00000
Pt2 Pt 0.12470 0.37453 0.87521 1.00000
Pt3 Pt 0.87530 0.62547 0.87521 1.00000
Pt4 Pt 0.24918 0.75082 0.75044 1.00000
Pt5 Pt 0.62547 0.87530 0.87521 1.00000
Pt6 Pt 0.37453 0.12470 0.87521 1.00000
Pt7 Pt 0.50000 0.50000 0.50000 1.00000
Pt8 Pt 0.87492 0.62429 0.62494 1.00000
Pt9 Pt 0.62429 0.87492 0.62494 1.00000
Pt10 Pt 0.75082 0.24918 0.24956 1.00000
Pt11 Pt 0.12508 0.37571 0.37506 1.00000
Pt12 Pt 0.87492 0.62429 0.37506 1.00000
Pt13 Pt 0.24918 0.75082 0.24956 1.00000
Pt14 Pt 0.62429 0.87492 0.37506 1.00000
Pt15 Pt 0.37571 0.12508 0.37506 1.00000
Pt16 Pt 0.50000 0.50000 0.00000 1.00000
Pt17 Pt 0.87530 0.62547 0.12479 1.00000
Pt18 Pt 0.62547 0.87530 0.12479 1.00000
Pt19 Pt 0.00000 0.00000 0.50000 1.00000
Pt20 Pt 0.37571 0.12508 0.62494 1.00000
Pt21 Pt 0.12508 0.37571 0.62494 1.00000
Pt22 Pt 0.00000 0.00000 0.00000 1.00000
Pt23 Pt 0.37453 0.12470 0.12479 1.00000
Pt24 Pt 0.12470 0.37453 0.12479 1.00000
