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Ho2B2C3

Alexandria ALEX

Alex-ID: agm003307828 · 空间群: C2/m (#12)

基础信息

化学式
Ho2B2C3
Alex-ID
agm003307828
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
80.13
ų
晶胞参数 a
3.0092
Å
晶胞参数 b
5.1847
Å
晶胞参数 c
5.3668
Å
α 角
94.24
°
β 角
106.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2B2C3
Ho
2.00 · 28.6%
B
2.00 · 28.6%
C
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.2307
eV/atom
形成能
-0.2058
eV/atom
校正后总能量
-51.6241
eV
原始总能量
-51.6241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0368
eV
费米能级态密度
2.5587
总磁矩
0.0014
μB

其他信息

原型 ID

A2B2C3_224_spg12

分解产物

Ho4C7 Ho(BC)2 Ho2BC2

计算时间

2022-01-23 04:35:53.881260

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: agm003307828).

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 agm003307828
data_agm003307828
_cell_length_a     3.00921
_cell_length_b     5.18470
_cell_length_c     5.36676
_cell_angle_alpha  94.23822
_cell_angle_beta   106.28147
_cell_angle_gamma  90.00000
_cell_volume       80.13482
_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 0.64253 0.75480 0.28507 1.00000
  Ho2 Ho 0.35747 0.24520 0.71493 1.00000
  B1 B 0.89387 0.69313 0.78774 1.00000
  B2 B 0.10613 0.30687 0.21226 1.00000
  C1 C 0.00000 0.50000 0.00000 1.00000
  C2 C 0.33425 0.76542 0.66850 1.00000
  C3 C 0.66575 0.23458 0.33150 1.00000
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