Th3Bi2P

Alexandria ALEX

Alex-ID: agm034795547 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Th3Bi2P

Alex-ID

agm034795547

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

743.40

Å³

晶胞参数 a

14.5863

晶胞参数 b

13.9087

晶胞参数 c

7.7257

α 角

79.17

β 角

69.48

γ 角

31.35

组成

元素组成（原子分数）

组成信息

化学式

Th3Bi2P

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0289

eV/atom

形成能

-0.8983

eV/atom

校正后总能量

-163.3150

原始总能量

-163.3150

电子结构

间接带隙

0.0000

直接带隙

0.0529

费米能级态密度

15.7415

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Th2BiP Th5Bi3P Th3Bi4

计算时间

2025-04-15 08:13:57

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: agm034795547).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm034795547
data_agm034795547
_cell_length_a     14.58634
_cell_length_b     13.90870
_cell_length_c     7.72571
_cell_angle_alpha  79.17088
_cell_angle_beta   69.48201
_cell_angle_gamma  31.34711
_cell_volume       743.40207
_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 0.65827 0.16175 0.87412 1.00000
  Th2 Th 0.16175 0.65827 0.30586 1.00000
  Th3 Th 0.59173 0.08825 0.37588 1.00000
  Th4 Th 0.08825 0.59173 0.94414 1.00000
  Th5 Th 0.46085 0.03915 0.03915 1.00000
  Th6 Th 0.03915 0.46085 0.46085 1.00000
  Th7 Th 0.94414 0.37588 0.08825 1.00000
  Th8 Th 0.37588 0.94414 0.59173 1.00000
  Th9 Th 0.30586 0.87412 0.16175 1.00000
  Th10 Th 0.87412 0.30586 0.65827 1.00000
  Th11 Th 0.78915 0.21085 0.21085 1.00000
  Th12 Th 0.21085 0.78915 0.78915 1.00000
  Bi1 Bi 0.99483 0.99483 0.50517 1.00000
  Bi2 Bi 0.42143 0.42143 0.57857 1.00000
  Bi3 Bi 0.82857 0.82857 0.67143 1.00000
  Bi4 Bi 0.25517 0.25517 0.74483 1.00000
  Bi5 Bi 0.74483 0.74483 0.25517 1.00000
  Bi6 Bi 0.67143 0.67143 0.82857 1.00000
  Bi7 Bi 0.57857 0.57857 0.42143 1.00000
  Bi8 Bi 0.50517 0.50517 0.99483 1.00000
  P1 P 0.91617 0.91617 0.08383 1.00000
  P2 P 0.33383 0.33383 0.16617 1.00000
  P3 P 0.16617 0.16617 0.33383 1.00000
  P4 P 0.08383 0.08383 0.91617 1.00000

获取直接链接