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CsMgSbTe3

Alexandria ALEX

Alex-ID: agm005036615 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CsMgSbTe3
Alex-ID
agm005036615
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
495.84
ų
晶胞参数 a
4.5701
Å
晶胞参数 b
10.4059
Å
晶胞参数 c
11.1413
Å
α 角
110.64
°
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
CsMgSbTe3
Cs
2.00 · 16.7%
Mg
2.00 · 16.7%
Sb
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6747
eV/atom
校正后总能量
-40.0935
eV
原始总能量
-40.0935
eV

电子结构

间接带隙
1.2713
eV
直接带隙
1.5273
eV
费米能级态密度
-0.0022
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_429_spg11

分解产物

CsMgSbTe3

计算时间

2022-07-06 03:32:37.007047

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: agm005036615).

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 agm005036615
data_agm005036615
_cell_length_a     4.57008
_cell_length_b     10.40589
_cell_length_c     11.14133
_cell_angle_alpha  110.63650
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       495.83807
_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 0.25000 0.20930 0.24453 1.00000
  Cs2 Cs 0.75000 0.79070 0.75547 1.00000
  Mg1 Mg 0.25000 0.08758 0.61216 1.00000
  Mg2 Mg 0.75000 0.91242 0.38784 1.00000
  Sb1 Sb 0.25000 0.66586 0.12532 1.00000
  Sb2 Sb 0.75000 0.33414 0.87468 1.00000
  Te1 Te 0.75000 0.86952 0.12470 1.00000
  Te2 Te 0.25000 0.13048 0.87530 1.00000
  Te3 Te 0.25000 0.79889 0.46290 1.00000
  Te4 Te 0.75000 0.20111 0.53710 1.00000
  Te5 Te 0.75000 0.46816 0.15007 1.00000
  Te6 Te 0.25000 0.53184 0.84993 1.00000
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