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Th6BiTe3Os2

Alexandria ALEX

Alex-ID: agm004614865 · 空间群: C2/m (#12)

基础信息

化学式
Th6BiTe3Os2
Alex-ID
agm004614865
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
372.34
ų
晶胞参数 a
4.3015
Å
晶胞参数 b
9.2413
Å
晶胞参数 c
9.9748
Å
α 角
105.53
°
β 角
102.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th6BiTe3Os2
Th
6.00 · 50.0%
Bi
1.00 · 8.3%
Te
3.00 · 25.0%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0128
eV/atom
形成能
-0.8354
eV/atom
校正后总能量
-90.3247
eV
原始总能量
-90.3247
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.3675
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Th3Te2Os Th5Bi3Os Th2TeOs Th3Bi4

计算时间

2022-06-30 07:00:38.650221

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: agm004614865).

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 agm004614865
data_agm004614865
_cell_length_a     4.30148
_cell_length_b     9.24127
_cell_length_c     9.97485
_cell_angle_alpha  105.53402
_cell_angle_beta   102.45168
_cell_angle_gamma  90.00000
_cell_volume       372.33825
_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
  Th1 Th 0.32616 0.86461 0.65231 1.00000
  Th2 Th 0.67938 0.56051 0.35875 1.00000
  Th3 Th 0.67384 0.13539 0.34769 1.00000
  Th4 Th 0.02308 0.26688 0.04615 1.00000
  Th5 Th 0.97692 0.73312 0.95385 1.00000
  Th6 Th 0.32062 0.43949 0.64125 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.84433 0.16020 0.68865 1.00000
  Te3 Te 0.15567 0.83980 0.31135 1.00000
  Os1 Os 0.82929 0.65923 0.65858 1.00000
  Os2 Os 0.17071 0.34077 0.34142 1.00000
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