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Th4In2C

Alexandria ALEX

Alex-ID: agm014366804 · 空间群: C2/m (#12)

基础信息

化学式
Th4In2C
Alex-ID
agm014366804
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
189.35
ų
晶胞参数 a
6.7045
Å
晶胞参数 b
6.7045
Å
晶胞参数 c
9.1998
Å
α 角
59.17
°
β 角
120.83
°
γ 角
147.20
°

组成

元素组成(原子分数)
组成信息
化学式
Th4In2C
Th
4.00 · 57.1%
In
2.00 · 28.6%
C
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0185
eV/atom
形成能
-0.2810
eV/atom
校正后总能量
-46.4198
eV
原始总能量
-46.4198
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0563
eV
费米能级态密度
6.1805
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C4_307_spg12

分解产物

Th5In3C Th3InC

计算时间

2025-04-17 16:21:29

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: agm014366804).

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 agm014366804
data_agm014366804
_cell_length_a     6.70455
_cell_length_b     6.70455
_cell_length_c     9.19980
_cell_angle_alpha  59.16801
_cell_angle_beta   120.83199
_cell_angle_gamma  147.20439
_cell_volume       189.34532
_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 0.09640 0.90360 0.32707 1.00000
  Th2 Th 0.90360 0.09640 0.67293 1.00000
  Th3 Th 0.35018 0.64982 0.95439 1.00000
  Th4 Th 0.64982 0.35018 0.04561 1.00000
  In1 In 0.37573 0.62427 0.34219 1.00000
  In2 In 0.62427 0.37573 0.65781 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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