导航

HEAS Data Platform · 材料科学计算数据库

Ho4HC2

Alexandria ALEX

Alex-ID: agm006564566 · 空间群: Fd-3m (#227)

基础信息

化学式
Ho4HC2
Alex-ID
agm006564566
元素数
3
位点数
14
空间群
Fd-3m (#227)
晶系
cubic
体积
264.30
ų
晶胞参数 a
7.2034
Å
晶胞参数 b
7.2034
Å
晶胞参数 c
7.2034
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4HC2
Ho
8.00 · 57.1%
H
2.00 · 14.3%
C
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0274
eV/atom
形成能
-0.3826
eV/atom
校正后总能量
-85.3595
eV
原始总能量
-85.3595
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
10.0762
总磁矩
1.8099
μB

其他信息

原型 ID

AB2C4_50_spg141

分解产物

Ho6H2C3 Ho2C

计算时间

2024-03-01 03:14:03.645945

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: agm006564566).

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 agm006564566
data_agm006564566
_cell_length_a     7.20343
_cell_length_b     7.20343
_cell_length_c     7.20343
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       264.30388
_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 0.35267 0.88244 0.88244 1.00000
  Ho2 Ho 0.89733 0.36756 0.36756 1.00000
  Ho3 Ho 0.88244 0.35267 0.88244 1.00000
  Ho4 Ho 0.88244 0.88244 0.35267 1.00000
  Ho5 Ho 0.88244 0.88244 0.88244 1.00000
  Ho6 Ho 0.36756 0.89733 0.36756 1.00000
  Ho7 Ho 0.36756 0.36756 0.89733 1.00000
  Ho8 Ho 0.36756 0.36756 0.36756 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.75000 0.75000 0.75000 1.00000
  C1 C 0.62500 0.12500 0.12500 1.00000
  C2 C 0.12500 0.62500 0.12500 1.00000
  C3 C 0.12500 0.12500 0.62500 1.00000
  C4 C 0.12500 0.12500 0.12500 1.00000
获取直接链接