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CsNd(TlCl3)2

Alexandria ALEX

Alex-ID: agm004963293 · 空间群: R3 (#146)

基础信息

化学式
CsNd(TlCl3)2
Alex-ID
agm004963293
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
391.80
ų
晶胞参数 a
8.0478
Å
晶胞参数 b
8.0478
Å
晶胞参数 c
8.3895
Å
α 角
61.34
°
β 角
61.34
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsNd(TlCl3)2
Cs
1.00 · 10.0%
Nd
1.00 · 10.0%
Tl
2.00 · 20.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0155
eV/atom
形成能
-2.0980
eV/atom
校正后总能量
-38.8647
eV
原始总能量
-38.8646
eV

电子结构

间接带隙
4.3117
eV
直接带隙
4.4077
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Cs2NdTlCl6 NdTl2Cl5 TlCl

计算时间

2023-01-10 11:27:13.730097

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: agm004963293).

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 agm004963293
data_agm004963293
_cell_length_a     8.04781
_cell_length_b     8.04777
_cell_length_c     8.38952
_cell_angle_alpha  61.33861
_cell_angle_beta   61.33834
_cell_angle_gamma  59.99930
_cell_volume       391.80416
_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 0.80878 0.80879 0.57365 1.00000
  Nd1 Nd 0.32236 0.32236 0.03291 1.00000
  Tl1 Tl 0.52551 0.52551 0.42345 1.00000
  Tl2 Tl 0.01493 0.01494 0.95520 1.00000
  Cl1 Cl 0.56082 0.22761 0.23478 1.00000
  Cl2 Cl 0.22762 0.97677 0.23479 1.00000
  Cl3 Cl 0.97676 0.56084 0.23478 1.00000
  Cl4 Cl 0.38892 0.68143 0.77522 1.00000
  Cl5 Cl 0.68147 0.15442 0.77521 1.00000
  Cl6 Cl 0.15443 0.38893 0.77521 1.00000
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