Th2BiC

Alexandria ALEX

Alex-ID: agm005686962 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Th2BiC

Alex-ID

agm005686962

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

415.82

Å³

晶胞参数 a

4.7876

晶胞参数 b

7.3638

晶胞参数 c

11.7947

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Th2BiC

8.00 · 50.0%

4.00 · 25.0%

能量与稳定性

凸包上方能量

0.0760

eV/atom

形成能

-0.4242

eV/atom

校正后总能量

-118.5858

原始总能量

-118.5858

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.1506

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_229_spg62

分解产物

Th6C5 Th5Bi3C Th2BiC2

计算时间

2023-07-11 21:20:57.286404

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: agm005686962).

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

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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 agm005686962
data_agm005686962
_cell_length_a     4.78759
_cell_length_b     7.36382
_cell_length_c     11.79467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.82046
_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 0.75000 0.14564 0.55319 1.00000
  Th2 Th 0.25000 0.35436 0.05319 1.00000
  Th3 Th 0.25000 0.85436 0.44681 1.00000
  Th4 Th 0.75000 0.64564 0.94681 1.00000
  Th5 Th 0.75000 0.62025 0.27302 1.00000
  Th6 Th 0.25000 0.87975 0.77302 1.00000
  Th7 Th 0.25000 0.37975 0.72698 1.00000
  Th8 Th 0.75000 0.12025 0.22698 1.00000
  Bi1 Bi 0.75000 0.64586 0.62664 1.00000
  Bi2 Bi 0.25000 0.85414 0.12664 1.00000
  Bi3 Bi 0.25000 0.35414 0.37336 1.00000
  Bi4 Bi 0.75000 0.14586 0.87336 1.00000
  C1 C 0.75000 0.93421 0.39051 1.00000
  C2 C 0.25000 0.56579 0.89051 1.00000
  C3 C 0.25000 0.06579 0.60949 1.00000
  C4 C 0.75000 0.43421 0.10949 1.00000

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