Zr2Nb3VC6
Alexandria ALEXAlex-ID: agm040593974 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_1_spg12
Zr5NbC6 V6C5 Nb6C5 C
2024-08-13 18:41:26.860826
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040593974).
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 agm040593974
data_agm040593974
_cell_length_a 5.54173
_cell_length_b 5.54173
_cell_length_c 5.55825
_cell_angle_alpha 80.44118
_cell_angle_beta 80.44118
_cell_angle_gamma 119.96703
_cell_volume 139.49243
_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
Zr1 Zr 0.66674 0.33326 0.50000 1.00000
Zr2 Zr 0.33326 0.66674 0.50000 1.00000
Nb1 Nb 0.83313 0.16687 0.00000 1.00000
Nb2 Nb 0.16687 0.83313 0.00000 1.00000
Nb3 Nb 0.50000 0.50000 0.00000 1.00000
V1 V 0.00000 0.00000 0.50000 1.00000
C1 C 0.59295 0.91618 0.75228 1.00000
C2 C 0.76186 0.76186 0.24327 1.00000
C3 C 0.40705 0.08382 0.24772 1.00000
C4 C 0.91618 0.59295 0.75228 1.00000
C5 C 0.23814 0.23814 0.75673 1.00000
C6 C 0.08382 0.40705 0.24772 1.00000
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