Ta2Nb6Mo
Alexandria ALEXAlex-ID: agm005690981 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1775_spg2
TaNb10 Ta5Mo3 Ta3Nb2Mo3
2023-07-08 20:51:48.966822
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690981).
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 agm005690981
data_agm005690981
_cell_length_a 2.85432
_cell_length_b 7.40568
_cell_length_c 8.48591
_cell_angle_alpha 104.69005
_cell_angle_beta 109.06620
_cell_angle_gamma 75.26259
_cell_volume 161.08139
_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
Ta1 Ta 0.66017 0.66623 0.44526 1.00000
Ta2 Ta 0.33983 0.33377 0.55474 1.00000
Nb1 Nb 0.32711 0.32932 0.22023 1.00000
Nb2 Nb 0.00793 0.00100 0.67081 1.00000
Nb3 Nb 0.67289 0.67068 0.77977 1.00000
Nb4 Nb 0.33855 0.33064 0.89004 1.00000
Nb5 Nb 0.99207 0.99900 0.32919 1.00000
Nb6 Nb 0.66145 0.66936 0.10996 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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