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CaSi2Bi

Alexandria ALEX

Alex-ID: agm002019794 · 空间群: P1 (#1)

基础信息

化学式
CaSi2Bi
Alex-ID
agm002019794
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
205.15
ų
晶胞参数 a
3.8535
Å
晶胞参数 b
6.0644
Å
晶胞参数 c
8.9570
Å
α 角
83.15
°
β 角
80.81
°
γ 角
89.44
°

组成

元素组成(原子分数)
组成信息
化学式
CaSi2Bi
Ca
2.00 · 25.0%
Si
4.00 · 50.0%
Bi
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1768
eV/atom
形成能
-0.2111
eV/atom
校正后总能量
-35.1468
eV
原始总能量
-35.1468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1016
eV
费米能级态密度
2.2832
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6524_spg1

分解产物

Ca11Bi10 Si CaBi2

计算时间

2021-11-13 07:07:34.560037

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: agm002019794).

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 agm002019794
data_agm002019794
_cell_length_a     3.85347
_cell_length_b     6.06443
_cell_length_c     8.95702
_cell_angle_alpha  83.14677
_cell_angle_beta   80.81266
_cell_angle_gamma  89.44120
_cell_volume       205.14683
_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
  Ca1 Ca 0.62562 0.35246 0.44823 1.00000
  Ca2 Ca 0.93947 0.75730 0.96300 1.00000
  Si1 Si 0.50258 0.47191 0.78659 1.00000
  Si2 Si 0.05571 0.60075 0.63803 1.00000
  Si3 Si 0.50235 0.08331 0.77095 1.00000
  Si4 Si 0.05602 0.99329 0.63058 1.00000
  Bi1 Bi 0.78120 0.23575 0.08750 1.00000
  Bi2 Bi 0.21885 0.90943 0.30992 1.00000
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