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CsTmSeCl2O3

Alexandria ALEX

Alex-ID: agm010887232 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
CsTmSeCl2O3
Alex-ID
agm010887232
元素数
5
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
410.60
ų
晶胞参数 a
6.6203
Å
晶胞参数 b
6.9836
Å
晶胞参数 c
9.1989
Å
α 角
96.96
°
β 角
103.38
°
γ 角
89.63
°

组成

元素组成（原子分数）
组成信息
化学式
CsTmSeCl2O3
Cs
2.00 · 12.5%
Tm
2.00 · 12.5%
Se
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0003
eV/atom
形成能
-2.4470
eV/atom
校正后总能量
-91.5541
eV
原始总能量
-87.3403
eV

电子结构

间接带隙
4.3247
eV
直接带隙
4.3930
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E3_12_spg2

分解产物

CsTmSeCl2O3

计算时间

2024-09-22 19:38:07.157337

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: agm010887232).

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 agm010887232
data_agm010887232
_cell_length_a     6.62032
_cell_length_b     6.98364
_cell_length_c     9.19891
_cell_angle_alpha  96.96122
_cell_angle_beta   103.38154
_cell_angle_gamma  89.63047
_cell_volume       410.60220
_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 0.74526 0.72512 0.60326 1.00000
  Cs2 Cs 0.25474 0.27488 0.39674 1.00000
  Tm1 Tm 0.63739 0.25304 0.01737 1.00000
  Tm2 Tm 0.36261 0.74696 0.98263 1.00000
  Se1 Se 0.86584 0.76082 0.08157 1.00000
  Se2 Se 0.13416 0.23918 0.91843 1.00000
  Cl1 Cl 0.72539 0.30940 0.31278 1.00000
  Cl2 Cl 0.27461 0.69060 0.68722 1.00000
  Cl3 Cl 0.37451 0.79149 0.27224 1.00000
  Cl4 Cl 0.62549 0.20851 0.72776 1.00000
  O1 O 0.67882 0.57575 0.01714 1.00000
  O2 O 0.32118 0.42425 0.98286 1.00000
  O3 O 0.67963 0.93087 0.02241 1.00000
  O4 O 0.32037 0.06913 0.97759 1.00000
  O5 O 0.99070 0.25689 0.05055 1.00000
  O6 O 0.00930 0.74311 0.94945 1.00000
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