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Ho8C3O4

Alexandria ALEX

Alex-ID: agm005705133 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ho8C3O4
Alex-ID
agm005705133
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
255.96
ų
晶胞参数 a
6.9780
Å
晶胞参数 b
6.9780
Å
晶胞参数 c
7.2853
Å
α 角
61.39
°
β 角
61.39
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho8C3O4
Ho
8.00 · 53.3%
C
3.00 · 20.0%
O
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.1718
eV/atom
形成能
-1.8392
eV/atom
校正后总能量
-111.7211
eV
原始总能量
-108.9119
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
5.6311
总磁矩
0.0001
μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

Ho3CO2 Ho2C

计算时间

2023-06-29 17:52:58.344925

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: agm005705133).

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 agm005705133
data_agm005705133
_cell_length_a     6.97796
_cell_length_b     6.97796
_cell_length_c     7.28534
_cell_angle_alpha  61.38609
_cell_angle_beta   61.38609
_cell_angle_gamma  60.00000
_cell_volume       255.96474
_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 0.23947 0.23947 0.28161 1.00000
  Ho2 Ho 0.24274 0.74369 0.26988 1.00000
  Ho3 Ho 0.74369 0.74369 0.26988 1.00000
  Ho4 Ho 0.74369 0.24274 0.26988 1.00000
  Ho5 Ho 0.76053 0.76053 0.71839 1.00000
  Ho6 Ho 0.75726 0.25631 0.73012 1.00000
  Ho7 Ho 0.25631 0.25631 0.73012 1.00000
  Ho8 Ho 0.25631 0.75726 0.73012 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.35842 0.35842 0.92473 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
  O4 O 0.64158 0.64158 0.07527 1.00000
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