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Cs2Mn3Te4

Alexandria ALEX

Alex-ID: agm005233243 · 空间群: Ibam (#72)

基础信息

化学式
Cs2Mn3Te4
Alex-ID
agm005233243
元素数
3
位点数
18
空间群
Ibam (#72)
晶系
orthorhombic
体积
678.89
ų
晶胞参数 a
10.7080
Å
晶胞参数 b
10.7080
Å
晶胞参数 c
10.7080
Å
α 角
143.81
°
β 角
104.55
°
γ 角
86.66
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Mn3Te4
Cs
4.00 · 22.2%
Mn
6.00 · 33.3%
Te
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0159
eV/atom
形成能
-0.5051
eV/atom
校正后总能量
-92.6679
eV
原始总能量
-92.6679
eV

电子结构

间接带隙
0.2526
eV
直接带隙
0.2575
eV
费米能级态密度
-0.0261
总磁矩
30.0299
μB

其他信息

原型 ID

A2B3C4_0_spg72

分解产物

CsMnTe2 Mn

计算时间

2023-05-07 14:52:15.541831

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: agm005233243).

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 agm005233243
data_agm005233243
_cell_length_a     10.70801
_cell_length_b     10.70801
_cell_length_c     10.70801
_cell_angle_alpha  143.81285
_cell_angle_beta   104.55146
_cell_angle_gamma  86.65534
_cell_volume       678.88659
_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 0.87686 0.76446 0.64132 1.00000
  Cs2 Cs 0.62314 0.26446 0.88760 1.00000
  Cs3 Cs 0.37686 0.73554 0.11240 1.00000
  Cs4 Cs 0.12314 0.23554 0.35868 1.00000
  Mn1 Mn 0.98652 0.75000 0.23652 1.00000
  Mn2 Mn 0.51348 0.75000 0.76348 1.00000
  Mn3 Mn 0.01348 0.25000 0.76348 1.00000
  Mn4 Mn 0.75000 0.25000 0.50000 1.00000
  Mn5 Mn 0.25000 0.75000 0.50000 1.00000
  Mn6 Mn 0.48652 0.25000 0.23652 1.00000
  Te1 Te 0.48116 0.62241 0.40235 1.00000
  Te2 Te 0.01884 0.42119 0.14125 1.00000
  Te3 Te 0.27994 0.87759 0.85875 1.00000
  Te4 Te 0.22006 0.07881 0.59765 1.00000
  Te5 Te 0.51884 0.37759 0.59765 1.00000
  Te6 Te 0.98116 0.57881 0.85875 1.00000
  Te7 Te 0.72006 0.12241 0.14125 1.00000
  Te8 Te 0.77994 0.92119 0.40235 1.00000
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