Er2VTcN5
Alexandria ALEXAlex-ID: agm005164045 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_216_spg36
ErN6 ErTcN2 ErN VN
2023-01-17 01:26:30.214640
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005164045).
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 agm005164045
data_agm005164045
_cell_length_a 3.27991
_cell_length_b 6.61661
_cell_length_c 9.77401
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.35057
_cell_volume 205.49601
_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
Er1 Er 0.85460 0.70921 0.78953 1.00000
Er2 Er 0.10802 0.21603 0.69684 1.00000
Er3 Er 0.14540 0.29079 0.28952 1.00000
Er4 Er 0.89198 0.78397 0.19684 1.00000
V1 V 0.52536 0.05072 0.96401 1.00000
V2 V 0.47464 0.94928 0.46401 1.00000
Tc1 Tc 0.77665 0.55330 0.51388 1.00000
Tc2 Tc 0.22335 0.44670 0.01388 1.00000
N1 N 0.37390 0.74781 0.00744 1.00000
N2 N 0.68187 0.36373 0.87520 1.00000
N3 N 0.48932 0.97864 0.78539 1.00000
N4 N 0.28254 0.56508 0.64162 1.00000
N5 N 0.95062 0.90124 0.55008 1.00000
N6 N 0.62610 0.25219 0.50744 1.00000
N7 N 0.31813 0.63627 0.37520 1.00000
N8 N 0.51068 0.02136 0.28539 1.00000
N9 N 0.71746 0.43492 0.14162 1.00000
N10 N 0.04938 0.09876 0.05008 1.00000
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