Th2Te2C

Alexandria ALEX

Alex-ID: agm005962964 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Th2Te2C

Alex-ID

agm005962964

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

288.32

Å³

晶胞参数 a

6.2183

晶胞参数 b

7.8472

晶胞参数 c

7.8472

α 角

57.58

β 角

66.66

γ 角

66.66

组成

元素组成（原子分数）

组成信息

化学式

Th2Te2C

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0246

eV/atom

形成能

-0.9493

eV/atom

校正后总能量

-70.1971

原始总能量

-70.1971

电子结构

间接带隙

0.0000

直接带隙

0.2109

费米能级态密度

1.0848

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2_1646_spg72

分解产物

Th7Te12 Th2TeC Th2TeC2

计算时间

2023-08-03 12:15:01.883590

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: agm005962964).

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 agm005962964
data_agm005962964
_cell_length_a     6.21829
_cell_length_b     7.84715
_cell_length_c     7.84715
_cell_angle_alpha  57.58379
_cell_angle_beta   66.65835
_cell_angle_gamma  66.65834
_cell_volume       288.32063
_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 0.09479 0.58906 0.22135 1.00000
  Th2 Th 0.90521 0.41094 0.77865 1.00000
  Th3 Th 0.40521 0.77865 0.41094 1.00000
  Th4 Th 0.59479 0.22135 0.58906 1.00000
  Te1 Te 0.35705 0.27946 0.00643 1.00000
  Te2 Te 0.64295 0.72054 0.99357 1.00000
  Te3 Te 0.14295 0.99357 0.72054 1.00000
  Te4 Te 0.85705 0.00643 0.27946 1.00000
  C1 C 0.25000 0.50000 0.50000 1.00000
  C2 C 0.75000 0.50000 0.50000 1.00000

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