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CsTlSnPSe

Alexandria ALEX

Alex-ID: agm002124657 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
CsTlSnPSe
Alex-ID
agm002124657
元素数
5
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
338.69
ų
晶胞参数 a
5.2874
Å
晶胞参数 b
4.0502
Å
晶胞参数 c
15.8936
Å
α 角
90.00
°
β 角
95.70
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsTlSnPSe
Cs
2.00 · 20.0%
Tl
2.00 · 20.0%
Sn
2.00 · 20.0%
P
2.00 · 20.0%
Se
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1350
eV/atom
形成能
-0.3642
eV/atom
校正后总能量
-35.8943
eV
原始总能量
-35.8943
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
0.5456
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE_1618_spg8

分解产物

Cs3P7 Sn4P3 Cs4SnSe4 Tl2Se Tl

计算时间

2021-11-13 00:07:31.097493

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: agm002124657).

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 agm002124657
data_agm002124657
_cell_length_a     5.28742
_cell_length_b     4.05024
_cell_length_c     15.89365
_cell_angle_alpha  90.00000
_cell_angle_beta   95.69520
_cell_angle_gamma  90.00000
_cell_volume       338.68742
_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 0.96427 0.00000 0.60323 1.00000
  Cs2 Cs 0.96427 0.50000 0.10323 1.00000
  Tl1 Tl 0.12696 0.00000 0.37316 1.00000
  Tl2 Tl 0.12696 0.50000 0.87316 1.00000
  Sn1 Sn 0.65496 0.00000 0.82600 1.00000
  Sn2 Sn 0.65496 0.50000 0.32600 1.00000
  P1 P 0.45324 0.00000 0.24095 1.00000
  P2 P 0.45324 0.50000 0.74095 1.00000
  Se1 Se 0.46743 0.00000 0.97489 1.00000
  Se2 Se 0.46743 0.50000 0.47489 1.00000
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