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NaTl2Cu3Cl8

Alexandria ALEX

Alex-ID: agm004671007 · 空间群: R3m (#160)

基础信息

化学式
NaTl2Cu3Cl8
Alex-ID
agm004671007
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
387.02
ų
晶胞参数 a
7.6542
Å
晶胞参数 b
7.6542
Å
晶胞参数 c
8.8156
Å
α 角
64.27
°
β 角
64.27
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaTl2Cu3Cl8
Na
1.00 · 7.1%
Tl
2.00 · 14.3%
Cu
3.00 · 21.4%
Cl
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1056
eV/atom
形成能
-1.0739
eV/atom
校正后总能量
-43.5970
eV
原始总能量
-43.5970
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
6.4159
总磁矩
2.0505
μB

其他信息

原型 ID

AB2C3D8_189_spg160

分解产物

NaTlCl3 Tl(CuCl2)2 NaCl

计算时间

2022-06-22 12:49:20.140350

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: agm004671007).

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 agm004671007
data_agm004671007
_cell_length_a     7.65416
_cell_length_b     7.65416
_cell_length_c     8.81560
_cell_angle_alpha  64.27030
_cell_angle_beta   64.27030
_cell_angle_gamma  60.00000
_cell_volume       387.02145
_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
  Na1 Na 0.89705 0.89705 0.30885 1.00000
  Tl1 Tl 0.11942 0.11942 0.64173 1.00000
  Tl2 Tl 0.49214 0.49214 0.52359 1.00000
  Cu1 Cu 0.48065 0.00831 0.03040 1.00000
  Cu2 Cu 0.00831 0.48065 0.03040 1.00000
  Cu3 Cu 0.48065 0.48065 0.03040 1.00000
  Cl1 Cl 0.25451 0.25451 0.23645 1.00000
  Cl2 Cl 0.78393 0.78393 0.64821 1.00000
  Cl3 Cl 0.23349 0.23349 0.86312 1.00000
  Cl4 Cl 0.66991 0.23349 0.86312 1.00000
  Cl5 Cl 0.23349 0.66991 0.86312 1.00000
  Cl6 Cl 0.75748 0.32418 0.16086 1.00000
  Cl7 Cl 0.32418 0.75748 0.16086 1.00000
  Cl8 Cl 0.75748 0.75748 0.16086 1.00000
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