V2B2Ir
Alexandria ALEXAlex-ID: agm005265908 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_169_spg58
V3B4 VB VIr3
2023-05-08 00:02:58.797257
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005265908).
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
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# CIF generated by HEAS from Alexandria entry agm005265908
data_agm005265908
_cell_length_a 3.05277
_cell_length_b 7.22851
_cell_length_c 9.31047
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 205.45364
_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
V1 V 0.50000 0.81221 0.13236 1.00000
V2 V 0.50000 0.18779 0.86764 1.00000
V3 V 0.00000 0.68779 0.63236 1.00000
V4 V 0.00000 0.31221 0.36764 1.00000
V5 V 0.50000 0.57418 0.86016 1.00000
V6 V 0.50000 0.42582 0.13984 1.00000
V7 V 0.00000 0.92582 0.36016 1.00000
V8 V 0.00000 0.07418 0.63984 1.00000
B1 B 0.50000 0.11294 0.46045 1.00000
B2 B 0.50000 0.88706 0.53955 1.00000
B3 B 0.00000 0.38706 0.96045 1.00000
B4 B 0.00000 0.61294 0.03955 1.00000
B5 B 0.50000 0.12413 0.26986 1.00000
B6 B 0.50000 0.87587 0.73014 1.00000
B7 B 0.00000 0.37587 0.76986 1.00000
B8 B 0.00000 0.62413 0.23014 1.00000
Ir1 Ir 0.50000 0.62645 0.39536 1.00000
Ir2 Ir 0.50000 0.37355 0.60464 1.00000
Ir3 Ir 0.00000 0.87355 0.89536 1.00000
Ir4 Ir 0.00000 0.12645 0.10464 1.00000
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