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Cs3ScSb2

Alexandria ALEX

Alex-ID: agm051958656 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Cs3ScSb2
Alex-ID
agm051958656
元素数
3
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
589.32
ų
晶胞参数 a
10.3037
Å
晶胞参数 b
10.3037
Å
晶胞参数 c
10.3037
Å
α 角
136.76
°
β 角
126.64
°
γ 角
71.02
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3ScSb2
Cs
6.00 · 50.0%
Sc
2.00 · 16.7%
Sb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6017
eV/atom
校正后总能量
-41.5118
eV
原始总能量
-41.5118
eV

电子结构

间接带隙
0.7073
eV
直接带隙
0.7073
eV
费米能级态密度
-0.0310
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_17_spg72

分解产物

Cs3ScSb2

计算时间

2024-10-02 04:30:35.847445

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: agm051958656).

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 agm051958656
data_agm051958656
_cell_length_a     10.30371
_cell_length_b     10.30371
_cell_length_c     10.30371
_cell_angle_alpha  136.75617
_cell_angle_beta   126.63759
_cell_angle_gamma  71.02254
_cell_volume       589.32053
_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
  Cs1 Cs 0.02210 0.31791 0.70419 1.00000
  Cs2 Cs 0.97790 0.68209 0.29581 1.00000
  Cs3 Cs 0.38628 0.18209 0.20419 1.00000
  Cs4 Cs 0.61372 0.81791 0.79581 1.00000
  Cs5 Cs 0.50000 0.75000 0.25000 1.00000
  Cs6 Cs 0.50000 0.25000 0.75000 1.00000
  Sc1 Sc 0.00000 0.75000 0.75000 1.00000
  Sc2 Sc 0.00000 0.25000 0.25000 1.00000
  Sb1 Sb 0.73329 0.41070 0.32259 1.00000
  Sb2 Sb 0.08811 0.91070 0.17741 1.00000
  Sb3 Sb 0.91189 0.08930 0.82259 1.00000
  Sb4 Sb 0.26671 0.58930 0.67741 1.00000
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