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Th6Cd2C

Alexandria ALEX

Alex-ID: agm005777422 · 空间群: Fm-3m (#225)

基础信息

化学式
Th6Cd2C
Alex-ID
agm005777422
元素数
3
位点数
18
空间群
Fm-3m (#225)
晶系
cubic
体积
505.24
ų
晶胞参数 a
7.0936
Å
晶胞参数 b
7.0949
Å
晶胞参数 c
10.0389
Å
α 角
90.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th6Cd2C
Th
12.00 · 66.7%
Cd
4.00 · 22.2%
C
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1090
eV/atom
形成能
-0.0510
eV/atom
校正后总能量
-112.1282
eV
原始总能量
-112.1282
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
22.8411
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

Th3C2 Th3Cd3C Th

计算时间

2023-07-06 14:58:12.008438

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: agm005777422).

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 agm005777422
data_agm005777422
_cell_length_a     7.09356
_cell_length_b     7.09493
_cell_length_c     10.03893
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99442
_cell_angle_gamma  90.00000
_cell_volume       505.24283
_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 0.99893 0.00014 0.25006 1.00000
  Th2 Th 0.75000 0.74996 0.50052 1.00000
  Th3 Th 0.74980 0.75024 0.99961 1.00000
  Th4 Th 0.75020 0.25024 0.50039 1.00000
  Th5 Th 0.75000 0.24996 0.99948 1.00000
  Th6 Th 0.50107 0.50014 0.24994 1.00000
  Th7 Th 0.00107 0.99986 0.74994 1.00000
  Th8 Th 0.25000 0.25004 0.49948 1.00000
  Th9 Th 0.25020 0.24976 0.00039 1.00000
  Th10 Th 0.24980 0.74976 0.49961 1.00000
  Th11 Th 0.25000 0.75004 0.00052 1.00000
  Th12 Th 0.49893 0.49986 0.75006 1.00000
  Cd1 Cd 0.99991 0.49994 0.75019 1.00000
  Cd2 Cd 0.50009 0.99994 0.74981 1.00000
  Cd3 Cd 0.49991 0.00006 0.25019 1.00000
  Cd4 Cd 0.00009 0.50006 0.24981 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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