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Th3Bi2Os

Alexandria ALEX

Alex-ID: agm005753085 · 空间群: I4/mmm (#139)

基础信息

化学式
Th3Bi2Os
Alex-ID
agm005753085
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
189.00
ų
晶胞参数 a
4.4597
Å
晶胞参数 b
4.4598
Å
晶胞参数 c
10.0120
Å
α 角
102.87
°
β 角
102.87
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th3Bi2Os
Th
3.00 · 50.0%
Bi
2.00 · 33.3%
Os
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0813
eV/atom
形成能
-0.4422
eV/atom
校正后总能量
-43.9123
eV
原始总能量
-43.9123
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
4.0210
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

Th4Bi3Os Th5Bi3Os ThOs2

计算时间

2023-08-24 02:24:20.591510

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: agm005753085).

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 agm005753085
data_agm005753085
_cell_length_a     4.45973
_cell_length_b     4.45976
_cell_length_c     10.01200
_cell_angle_alpha  102.86851
_cell_angle_beta   102.86856
_cell_angle_gamma  90.00152
_cell_volume       188.99672
_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 0.93404 0.93591 0.87397 1.00000
  Th2 Th 0.29453 0.29583 0.59443 1.00000
  Th3 Th 0.57407 0.57535 0.15349 1.00000
  Bi1 Bi 0.11365 0.11491 0.23265 1.00000
  Bi2 Bi 0.75495 0.75622 0.51525 1.00000
  Os1 Os 0.43413 0.43590 0.87396 1.00000
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