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Th4CdC2

Alexandria ALEX

Alex-ID: agm003453048 · 空间群: Cmcm (#63)

基础信息

化学式
Th4CdC2
Alex-ID
agm003453048
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
337.03
ų
晶胞参数 a
3.8072
Å
晶胞参数 b
6.7366
Å
晶胞参数 c
13.6990
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.41
°

组成

元素组成(原子分数)
组成信息
化学式
Th4CdC2
Th
8.00 · 57.1%
Cd
2.00 · 14.3%
C
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0776
eV/atom
形成能
-0.1699
eV/atom
校正后总能量
-100.5001
eV
原始总能量
-100.5001
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0232
eV
费米能级态密度
14.9308
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_972_spg63

分解产物

Th3C2 Th3Cd3C Th

计算时间

2022-02-16 06:28:01.080535

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: agm003453048).

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 agm003453048
data_agm003453048
_cell_length_a     3.80722
_cell_length_b     6.73661
_cell_length_c     13.69898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41405
_cell_volume       337.02865
_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 0.76381 0.52761 0.10233 1.00000
  Th2 Th 0.76381 0.52761 0.39767 1.00000
  Th3 Th 0.23619 0.47239 0.89767 1.00000
  Th4 Th 0.23619 0.47239 0.60233 1.00000
  Th5 Th 0.91237 0.82474 0.75000 1.00000
  Th6 Th 0.08763 0.17526 0.25000 1.00000
  Th7 Th 0.50000 0.00000 0.00000 1.00000
  Th8 Th 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.60678 0.21356 0.75000 1.00000
  Cd2 Cd 0.39322 0.78644 0.25000 1.00000
  C1 C 0.13592 0.27184 0.43794 1.00000
  C2 C 0.86408 0.72816 0.93794 1.00000
  C3 C 0.13592 0.27184 0.06206 1.00000
  C4 C 0.86408 0.72816 0.56206 1.00000
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