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Ho8BiC4

Alexandria ALEX

Alex-ID: agm006050643 · 空间群: C2/m (#12)

基础信息

化学式
Ho8BiC4
Alex-ID
agm006050643
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
282.21
ų
晶胞参数 a
3.6164
Å
晶胞参数 b
8.8831
Å
晶胞参数 c
9.1995
Å
α 角
82.05
°
β 角
78.66
°
γ 角
78.26
°

组成

元素组成(原子分数)
组成信息
化学式
Ho8BiC4
Ho
8.00 · 61.5%
Bi
1.00 · 7.7%
C
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0481
eV/atom
形成能
-0.3553
eV/atom
校正后总能量
-82.0241
eV
原始总能量
-82.0241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
10.5738
总磁矩
0.0049
μB

其他信息

原型 ID

AB4C8_1_spg8

分解产物

Ho4C5 Ho3BiC Ho2C

计算时间

2023-08-30 07:00:33.551932

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: agm006050643).

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 agm006050643
data_agm006050643
_cell_length_a     3.61638
_cell_length_b     8.88310
_cell_length_c     9.19945
_cell_angle_alpha  82.04912
_cell_angle_beta   78.66448
_cell_angle_gamma  78.25515
_cell_volume       282.20605
_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 0.14736 0.32698 0.37830 1.00000
  Ho2 Ho 0.55676 0.65442 0.23205 1.00000
  Ho3 Ho 0.47464 0.34896 0.70175 1.00000
  Ho4 Ho 0.88399 0.67651 0.55551 1.00000
  Ho5 Ho 0.84992 0.99186 0.30829 1.00000
  Ho6 Ho 0.22185 0.65842 0.89789 1.00000
  Ho7 Ho 0.18152 0.01158 0.62537 1.00000
  Ho8 Ho 0.80958 0.34491 0.03593 1.00000
  Bi1 Bi 0.51581 0.00161 0.96677 1.00000
  C1 C 0.36748 0.83841 0.42664 1.00000
  C2 C 0.84975 0.50429 0.79621 1.00000
  C3 C 0.18167 0.49906 0.13760 1.00000
  C4 C 0.66394 0.16506 0.50705 1.00000
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