Nb12Ga5C2
Alexandria ALEXAlex-ID: agm003370525 · 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
A2B5C12_84_spg12
Nb5Ga Nb3GaC Nb3Ga2
2022-03-11 22:36:03.103551
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370525).
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 agm003370525
data_agm003370525
_cell_length_a 6.68324
_cell_length_b 8.24180
_cell_length_c 7.33681
_cell_angle_alpha 116.42912
_cell_angle_beta 90.00000
_cell_angle_gamma 113.91920
_cell_volume 322.67054
_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 0.99996 0.99991 0.17512 1.00000
Nb2 Nb 0.10713 0.68339 0.84168 1.00000
Nb3 Nb 0.57625 0.68339 0.84168 1.00000
Nb4 Nb 0.15643 0.73761 0.36881 1.00000
Nb5 Nb 0.58118 0.73761 0.36881 1.00000
Nb6 Nb 0.49998 0.99996 0.77332 1.00000
Nb7 Nb 0.50002 0.00004 0.22668 1.00000
Nb8 Nb 0.84357 0.26239 0.63119 1.00000
Nb9 Nb 0.41882 0.26239 0.63119 1.00000
Nb10 Nb 0.89287 0.31661 0.15832 1.00000
Nb11 Nb 0.42375 0.31661 0.15832 1.00000
Nb12 Nb 0.00004 0.00009 0.82488 1.00000
Ga1 Ga 0.22872 0.45744 0.48580 1.00000
Ga2 Ga 0.22867 0.45734 0.97151 1.00000
Ga3 Ga 0.00000 0.00000 0.50000 1.00000
Ga4 Ga 0.77133 0.54266 0.02849 1.00000
Ga5 Ga 0.77128 0.54256 0.51420 1.00000
C1 C 0.72961 0.00000 0.00000 1.00000
C2 C 0.27039 1.00000 1.00000 1.00000
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