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Ho2Th3C4

Alexandria ALEX

Alex-ID: agm005689665 · 空间群: P-3m1 (#164)

基础信息

化学式
Ho2Th3C4
Alex-ID
agm005689665
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
180.12
ų
晶胞参数 a
3.6875
Å
晶胞参数 b
3.6875
Å
晶胞参数 c
15.2950
Å
α 角
90.03
°
β 角
89.97
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Th3C4
Ho
2.00 · 22.2%
Th
3.00 · 33.3%
C
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0450
eV/atom
形成能
-0.2610
eV/atom
校正后总能量
-70.6684
eV
原始总能量
-70.6683
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0981
eV
费米能级态密度
4.4346
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

Ho4C5 Ho(ThC)2 Th6C5

计算时间

2023-06-26 19:46:28.216657

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: agm005689665).

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 agm005689665
data_agm005689665
_cell_length_a     3.68755
_cell_length_b     3.68755
_cell_length_c     15.29505
_cell_angle_alpha  90.03451
_cell_angle_beta   89.96547
_cell_angle_gamma  120.00090
_cell_volume       180.11627
_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
  Ho1 Ho 0.66704 0.33296 0.80911 1.00000
  Ho2 Ho 0.33296 0.66704 0.19089 1.00000
  Th1 Th 0.66594 0.33406 0.38142 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.33406 0.66594 0.61858 1.00000
  C1 C 0.33356 0.66644 0.89704 1.00000
  C2 C 0.99938 0.00062 0.30485 1.00000
  C3 C 0.00062 0.99938 0.69515 1.00000
  C4 C 0.66644 0.33356 0.10296 1.00000
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