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TlCdI2

Alexandria ALEX

Alex-ID: agm005804190 · 空间群: C2/c (#15)

基础信息

化学式
TlCdI2
Alex-ID
agm005804190
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
339.23
ų
晶胞参数 a
6.3615
Å
晶胞参数 b
5.9388
Å
晶胞参数 c
9.6557
Å
α 角
99.41
°
β 角
109.23
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TlCdI2
Tl
2.00 · 25.0%
Cd
2.00 · 25.0%
I
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2226
eV/atom
形成能
-0.3325
eV/atom
校正后总能量
-15.4401
eV
原始总能量
-15.4401
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
4.1662
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9080_spg15

分解产物

CdI2 Cd TlI

计算时间

2023-07-14 16:19:24.917951

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: agm005804190).

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 agm005804190
data_agm005804190
_cell_length_a     6.36146
_cell_length_b     5.93880
_cell_length_c     9.65573
_cell_angle_alpha  99.40850
_cell_angle_beta   109.23291
_cell_angle_gamma  90.00035
_cell_volume       339.22653
_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
  Tl1 Tl 0.54247 0.91873 0.57087 1.00000
  Tl2 Tl 0.04248 0.41874 0.57088 1.00000
  Cd1 Cd 0.04243 0.91873 0.07087 1.00000
  Cd2 Cd 0.04244 0.41873 0.07088 1.00000
  I1 I 0.16127 0.97691 0.79676 1.00000
  I2 I 0.92363 0.86055 0.34500 1.00000
  I3 I 0.43544 0.36055 0.34498 1.00000
  I4 I 0.64952 0.47691 0.79676 1.00000
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