BaMgTe2
Alexandria ALEXAlex-ID: agm070902801 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_11068_spg212
MgTe BaTe
2024-08-07 03:21:51.761552
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070902801).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm070902801
data_agm070902801
_cell_length_a 13.54916
_cell_length_b 13.54916
_cell_length_c 13.54916
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2487.35362
_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
Ba1 Ba 0.12500 0.30306 0.94694 1.00000
Ba2 Ba 0.37500 0.69694 0.44694 1.00000
Ba3 Ba 0.87500 0.80306 0.55306 1.00000
Ba4 Ba 0.62500 0.19694 0.05306 1.00000
Ba5 Ba 0.94694 0.12500 0.30306 1.00000
Ba6 Ba 0.44694 0.37500 0.69694 1.00000
Ba7 Ba 0.55306 0.87500 0.80306 1.00000
Ba8 Ba 0.05306 0.62500 0.19694 1.00000
Ba9 Ba 0.30306 0.94694 0.12500 1.00000
Ba10 Ba 0.69694 0.44694 0.37500 1.00000
Ba11 Ba 0.80306 0.55306 0.87500 1.00000
Ba12 Ba 0.19694 0.05306 0.62500 1.00000
Mg1 Mg 0.12500 0.62973 0.62027 1.00000
Mg2 Mg 0.37500 0.37027 0.12027 1.00000
Mg3 Mg 0.87500 0.12973 0.87973 1.00000
Mg4 Mg 0.62500 0.87027 0.37973 1.00000
Mg5 Mg 0.62027 0.12500 0.62973 1.00000
Mg6 Mg 0.12027 0.37500 0.37027 1.00000
Mg7 Mg 0.87973 0.87500 0.12973 1.00000
Mg8 Mg 0.37973 0.62500 0.87027 1.00000
Mg9 Mg 0.62973 0.62027 0.12500 1.00000
Mg10 Mg 0.37027 0.12027 0.37500 1.00000
Mg11 Mg 0.12973 0.87973 0.87500 1.00000
Mg12 Mg 0.87027 0.37973 0.62500 1.00000
Te1 Te 0.82895 0.67037 0.09642 1.00000
Te2 Te 0.67105 0.32963 0.59642 1.00000
Te3 Te 0.17105 0.17037 0.40358 1.00000
Te4 Te 0.32895 0.82963 0.90358 1.00000
Te5 Te 0.09642 0.82895 0.67037 1.00000
Te6 Te 0.59642 0.67105 0.32963 1.00000
Te7 Te 0.40358 0.17105 0.17037 1.00000
Te8 Te 0.90358 0.32895 0.82963 1.00000
Te9 Te 0.67037 0.09642 0.82895 1.00000
Te10 Te 0.32963 0.59642 0.67105 1.00000
Te11 Te 0.17037 0.40358 0.17105 1.00000
Te12 Te 0.82963 0.90358 0.32895 1.00000
Te13 Te 0.92037 0.57895 0.65358 1.00000
Te14 Te 0.57963 0.42105 0.15358 1.00000
Te15 Te 0.42037 0.92105 0.34642 1.00000
Te16 Te 0.07963 0.07895 0.84642 1.00000
Te17 Te 0.07895 0.84642 0.07963 1.00000
Te18 Te 0.92105 0.34642 0.42037 1.00000
Te19 Te 0.42105 0.15358 0.57963 1.00000
Te20 Te 0.57895 0.65358 0.92037 1.00000
Te21 Te 0.34642 0.42037 0.92105 1.00000
Te22 Te 0.84642 0.07963 0.07895 1.00000
Te23 Te 0.65358 0.92037 0.57895 1.00000
Te24 Te 0.15358 0.57963 0.42105 1.00000
