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Ba4Te3Br2

Alexandria ALEX

Alex-ID: agm005688113 · 空间群: C2/m (#12)

基础信息

化学式
Ba4Te3Br2
Alex-ID
agm005688113
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
430.86
ų
晶胞参数 a
4.9685
Å
晶胞参数 b
8.7317
Å
晶胞参数 c
10.7204
Å
α 角
80.04
°
β 角
76.60
°
γ 角
73.47
°

组成

元素组成(原子分数)
组成信息
化学式
Ba4Te3Br2
Ba
4.00 · 44.4%
Te
3.00 · 33.3%
Br
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0496
eV/atom
形成能
-1.8837
eV/atom
校正后总能量
-37.4148
eV
原始总能量
-37.4148
eV

电子结构

间接带隙
2.1106
eV
直接带隙
2.3291
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_30_spg12

分解产物

BaTe BaBr2

计算时间

2023-06-26 18:09:03.879482

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688113).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005688113
data_agm005688113
_cell_length_a     4.96854
_cell_length_b     8.73166
_cell_length_c     10.72041
_cell_angle_alpha  80.03692
_cell_angle_beta   76.60088
_cell_angle_gamma  73.47024
_cell_volume       430.86338
_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 0.77237 0.15405 0.30122 1.00000
  Ba2 Ba 0.22763 0.84595 0.69878 1.00000
  Ba3 Ba 0.40620 0.29383 0.89378 1.00000
  Ba4 Ba 0.59380 0.70617 0.10622 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.18771 0.42359 0.20100 1.00000
  Te3 Te 0.81229 0.57641 0.79900 1.00000
  Br1 Br 0.63329 0.10980 0.62362 1.00000
  Br2 Br 0.36671 0.89020 0.37638 1.00000
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