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Ho2Sc5Bi3C2

Alexandria ALEX

Alex-ID: agm016351069 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ho2Sc5Bi3C2
Alex-ID
agm016351069
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
261.27
ų
晶胞参数 a
12.9153
Å
晶胞参数 b
12.9153
Å
晶胞参数 c
12.9153
Å
α 角
159.61
°
β 角
159.61
°
γ 角
28.99
°

组成

元素组成（原子分数）
组成信息
化学式
Ho2Sc5Bi3C2
Ho
2.00 · 16.7%
Sc
5.00 · 41.7%
Bi
3.00 · 25.0%
C
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7098
eV/atom
校正后总能量
-79.4227
eV
原始总能量
-79.4227
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0801
eV
费米能级态密度
9.8248
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D5_0_spg139

分解产物

Ho2Sc5Bi3C2

计算时间

2024-09-26 16:19:26.535449

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: agm016351069).

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 agm016351069
data_agm016351069
_cell_length_a     12.91527
_cell_length_b     12.91527
_cell_length_c     12.91527
_cell_angle_alpha  159.61419
_cell_angle_beta   159.61419
_cell_angle_gamma  28.98618
_cell_volume       261.26988
_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 0.68952 0.68952 0.00000 1.00000
  Ho2 Ho 0.31048 0.31048 0.00000 1.00000
  Sc1 Sc 0.59035 0.09035 0.50000 1.00000
  Sc2 Sc 0.40965 0.90965 0.50000 1.00000
  Sc3 Sc 0.09035 0.59035 0.50000 1.00000
  Sc4 Sc 0.90965 0.40965 0.50000 1.00000
  Sc5 Sc 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.18037 0.18037 0.00000 1.00000
  Bi2 Bi 0.81963 0.81963 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  C1 C 0.40794 0.40794 0.00000 1.00000
  C2 C 0.59206 0.59206 0.00000 1.00000
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