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CsTlI3

Alexandria ALEX

Alex-ID: agm005752145 · 空间群: P2_1/c (#14)

基础信息

化学式
CsTlI3
Alex-ID
agm005752145
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,156.20
ų
晶胞参数 a
9.6455
Å
晶胞参数 b
9.2613
Å
晶胞参数 c
13.3304
Å
α 角
90.00
°
β 角
103.85
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsTlI3
Cs
4.00 · 20.0%
Tl
4.00 · 20.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0980
eV/atom
形成能
-0.8059
eV/atom
校正后总能量
-47.6102
eV
原始总能量
-47.6102
eV

电子结构

间接带隙
0.0737
eV
直接带隙
0.0813
eV
费米能级态密度
5.8413
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8108_spg14

分解产物

CsI3 TlI CsI

计算时间

2023-07-04 06:45:33.846288

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: agm005752145).

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 agm005752145
data_agm005752145
_cell_length_a     9.64550
_cell_length_b     9.26128
_cell_length_c     13.33035
_cell_angle_alpha  89.99999
_cell_angle_beta   103.84547
_cell_angle_gamma  90.00000
_cell_volume       1156.19712
_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 0.04893 0.37754 0.19770 1.00000
  Cs2 Cs 0.45107 0.87754 0.30230 1.00000
  Cs3 Cs 0.95107 0.62246 0.80230 1.00000
  Cs4 Cs 0.54893 0.12246 0.69770 1.00000
  Tl1 Tl 0.56071 0.34276 0.13102 1.00000
  Tl2 Tl 0.93929 0.84276 0.36898 1.00000
  Tl3 Tl 0.43929 0.65724 0.86898 1.00000
  Tl4 Tl 0.06071 0.15724 0.63102 1.00000
  I1 I 0.80319 0.35261 0.58229 1.00000
  I2 I 0.69681 0.85261 0.91771 1.00000
  I3 I 0.19681 0.64739 0.41771 1.00000
  I4 I 0.30319 0.14739 0.08229 1.00000
  I5 I 0.23249 0.90198 0.75928 1.00000
  I6 I 0.26751 0.40198 0.74072 1.00000
  I7 I 0.76751 0.09802 0.24072 1.00000
  I8 I 0.73249 0.59802 0.25928 1.00000
  I9 I 0.19141 0.11686 0.44049 1.00000
  I10 I 0.30859 0.61686 0.05951 1.00000
  I11 I 0.80859 0.88314 0.55951 1.00000
  I12 I 0.69141 0.38314 0.94049 1.00000
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