导航

HEAS Data Platform · 材料科学计算数据库

Ho8PaC6

Alexandria ALEX

Alex-ID: agm072880982 · 空间群: P-1 (#2)

基础信息

化学式
Ho8PaC6
Alex-ID
agm072880982
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
294.77
ų
晶胞参数 a
6.1852
Å
晶胞参数 b
6.2617
Å
晶胞参数 c
8.0486
Å
α 角
74.22
°
β 角
82.73
°
γ 角
80.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ho8PaC6
Ho
8.00 · 53.3%
Pa
1.00 · 6.7%
C
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.0351
eV/atom
形成能
-0.3004
eV/atom
校正后总能量
-105.9755
eV
原始总能量
-105.9755
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
7.2385
总磁矩
0.0002
μB

其他信息

原型 ID

AB6C8_203_spg2

分解产物

Ho4C5 HoPaC2 Ho2C

计算时间

2024-10-05 12:43:02.115500

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: agm072880982).

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 agm072880982
data_agm072880982
_cell_length_a     6.18518
_cell_length_b     6.26169
_cell_length_c     8.04860
_cell_angle_alpha  74.21691
_cell_angle_beta   82.72796
_cell_angle_gamma  80.51394
_cell_volume       294.76612
_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 0.33493 0.66311 0.33710 1.00000
  Ho2 Ho 0.66507 0.33689 0.66290 1.00000
  Ho3 Ho 0.43958 0.24455 0.12159 1.00000
  Ho4 Ho 0.10681 0.57276 0.78560 1.00000
  Ho5 Ho 0.77197 0.91011 0.45613 1.00000
  Ho6 Ho 0.56042 0.75545 0.87841 1.00000
  Ho7 Ho 0.89319 0.42724 0.21440 1.00000
  Ho8 Ho 0.22803 0.08989 0.54387 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  C1 C 0.89471 0.94749 0.73720 1.00000
  C2 C 0.21234 0.63268 0.05238 1.00000
  C3 C 0.55311 0.27931 0.38929 1.00000
  C4 C 0.10529 0.05251 0.26280 1.00000
  C5 C 0.78766 0.36732 0.94762 1.00000
  C6 C 0.44689 0.72069 0.61071 1.00000
获取直接链接