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CsSn5Sb4

Alexandria ALEX

Alex-ID: agm006131024 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
CsSn5Sb4
Alex-ID
agm006131024
元素数
3
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
709.43
ų
晶胞参数 a
4.2998
Å
晶胞参数 b
13.2828
Å
晶胞参数 c
12.4213
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsSn5Sb4
Cs
2.00 · 10.0%
Sn
10.00 · 50.0%
Sb
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0883
eV/atom
形成能
-0.0297
eV/atom
校正后总能量
-75.3153
eV
原始总能量
-75.3153
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.9494
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_177_spg59

分解产物

CsSnSb Cs4Sn23 Sb

计算时间

2023-10-18 07:47:53

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: agm006131024).

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 agm006131024
data_agm006131024
_cell_length_a     4.29983
_cell_length_b     13.28284
_cell_length_c     12.42133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       709.43112
_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 0.25332 0.00000 0.00000 1.00000
  Cs2 Cs 0.74668 0.50000 0.50000 1.00000
  Sn1 Sn 0.24762 0.71153 0.83213 1.00000
  Sn2 Sn 0.24762 0.28847 0.83213 1.00000
  Sn3 Sn 0.62892 0.50000 0.00000 1.00000
  Sn4 Sn 0.24762 0.71153 0.16787 1.00000
  Sn5 Sn 0.24762 0.28847 0.16787 1.00000
  Sn6 Sn 0.75238 0.78847 0.33213 1.00000
  Sn7 Sn 0.75238 0.21153 0.33213 1.00000
  Sn8 Sn 0.37108 0.00000 0.50000 1.00000
  Sn9 Sn 0.75238 0.21153 0.66787 1.00000
  Sn10 Sn 0.75238 0.78847 0.66787 1.00000
  Sb1 Sb 0.91113 0.00000 0.68891 1.00000
  Sb2 Sb 0.74369 0.74590 0.00000 1.00000
  Sb3 Sb 0.74369 0.25410 0.00000 1.00000
  Sb4 Sb 0.91113 0.00000 0.31109 1.00000
  Sb5 Sb 0.08887 0.50000 0.18891 1.00000
  Sb6 Sb 0.25631 0.75410 0.50000 1.00000
  Sb7 Sb 0.25631 0.24590 0.50000 1.00000
  Sb8 Sb 0.08887 0.50000 0.81109 1.00000
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