TlCuPS3

Alexandria ALEX

Alex-ID: agm005233523 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

TlCuPS3

Alex-ID

agm005233523

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

583.09

Å³

晶胞参数 a

8.5011

晶胞参数 b

8.0376

晶胞参数 c

11.4670

α 角

48.09

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TlCuPS3

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6822

eV/atom

校正后总能量

-113.3913

原始总能量

-105.4298

电子结构

间接带隙

2.3277

直接带隙

2.3864

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_111_spg14

分解产物

TlCuPS3

计算时间

2023-05-10 06:53:24.881835

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: agm005233523).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005233523
data_agm005233523
_cell_length_a     8.50114
_cell_length_b     8.03762
_cell_length_c     11.46696
_cell_angle_alpha  48.08985
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       583.09387
_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 0.53337 0.84300 0.75323 1.00000
  Tl2 Tl 0.03337 0.15700 0.74677 1.00000
  Tl3 Tl 0.46663 0.15700 0.24677 1.00000
  Tl4 Tl 0.96663 0.84300 0.25323 1.00000
  Cu1 Cu 0.82782 0.59199 0.74100 1.00000
  Cu2 Cu 0.32782 0.40801 0.75900 1.00000
  Cu3 Cu 0.17218 0.40801 0.25900 1.00000
  Cu4 Cu 0.67218 0.59199 0.24100 1.00000
  P1 P 0.61026 0.43027 0.57369 1.00000
  P2 P 0.11026 0.56973 0.92631 1.00000
  P3 P 0.38974 0.56973 0.42631 1.00000
  P4 P 0.88974 0.43027 0.07369 1.00000
  S1 S 0.73753 0.30554 0.49401 1.00000
  S2 S 0.23753 0.69446 0.00599 1.00000
  S3 S 0.26247 0.69446 0.50599 1.00000
  S4 S 0.76247 0.30554 0.99401 1.00000
  S5 S 0.03271 0.80574 0.70186 1.00000
  S6 S 0.53271 0.19426 0.79814 1.00000
  S7 S 0.96729 0.19426 0.29814 1.00000
  S8 S 0.46729 0.80574 0.20186 1.00000
  S9 S 0.72355 0.70013 0.52289 1.00000
  S10 S 0.22355 0.29987 0.97711 1.00000
  S11 S 0.27645 0.29987 0.47711 1.00000
  S12 S 0.77645 0.70013 0.02289 1.00000

获取直接链接