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Ca2Sc2Bi2S

Alexandria ALEX

Alex-ID: agm004542467 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca2Sc2Bi2S
Alex-ID
agm004542467
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
195.23
ų
晶胞参数 a
4.8814
Å
晶胞参数 b
4.8814
Å
晶胞参数 c
8.8909
Å
α 角
105.93
°
β 角
105.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Sc2Bi2S
Ca
2.00 · 28.6%
Sc
2.00 · 28.6%
Bi
2.00 · 28.6%
S
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0670
eV/atom
形成能
-1.1441
eV/atom
校正后总能量
-36.5654
eV
原始总能量
-35.9019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
6.5738
总磁矩
-0.0184
μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

Sc5Bi3 CaS Ca16Bi11 ScBi

计算时间

2022-06-23 02:31:40.876089

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: agm004542467).

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 agm004542467
data_agm004542467
_cell_length_a     4.88135
_cell_length_b     4.88135
_cell_length_c     8.89095
_cell_angle_alpha  105.93297
_cell_angle_beta   105.93297
_cell_angle_gamma  90.00000
_cell_volume       195.23409
_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 0.17016 0.17016 0.34031 1.00000
  Ca2 Ca 0.82984 0.82984 0.65969 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.36883 0.36883 0.73765 1.00000
  Bi2 Bi 0.63117 0.63117 0.26235 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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