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Ho3(ThC2)2

Alexandria ALEX

Alex-ID: agm005689668 · 空间群: C2/m (#12)

基础信息

化学式
Ho3(ThC2)2
Alex-ID
agm005689668
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
173.67
ų
晶胞参数 a
3.6183
Å
晶胞参数 b
6.3042
Å
晶胞参数 c
8.3470
Å
α 角
74.43
°
β 角
77.48
°
γ 角
73.32
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3(ThC2)2
Ho
3.00 · 33.3%
Th
2.00 · 22.2%
C
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0418
eV/atom
形成能
-0.2712
eV/atom
校正后总能量
-67.9163
eV
原始总能量
-67.9163
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.2555
总磁矩
0.0005
μB

其他信息

原型 ID

A2B3C4_761_spg12

分解产物

Ho4C5 Ho(ThC)2 Ho2C

计算时间

2023-06-26 19:41:08.911561

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: agm005689668).

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 agm005689668
data_agm005689668
_cell_length_a     3.61834
_cell_length_b     6.30418
_cell_length_c     8.34704
_cell_angle_alpha  74.43036
_cell_angle_beta   77.48214
_cell_angle_gamma  73.32277
_cell_volume       173.67417
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.21023 0.40255 0.17699 1.00000
  Ho3 Ho 0.78977 0.59745 0.82301 1.00000
  Th1 Th 0.59958 0.18209 0.61874 1.00000
  Th2 Th 0.40042 0.81791 0.38126 1.00000
  C1 C 0.80157 0.08657 0.31029 1.00000
  C2 C 0.19843 0.91343 0.68971 1.00000
  C3 C 0.39999 0.30321 0.89680 1.00000
  C4 C 0.60001 0.69679 0.10320 1.00000
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