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TmCuSeS

Alexandria ALEX

Alex-ID: agm005216865 · 空间群: R-3m (#166)

基础信息

化学式
TmCuSeS
Alex-ID
agm005216865
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
183.00
ų
晶胞参数 a
4.0228
Å
晶胞参数 b
4.0228
Å
晶胞参数 c
13.2624
Å
α 角
81.28
°
β 角
81.28
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
TmCuSeS
Tm
2.00 · 25.0%
Cu
2.00 · 25.0%
Se
2.00 · 25.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0839
eV/atom
形成能
-1.3734
eV/atom
校正后总能量
-43.4858
eV
原始总能量
-42.1589
eV

电子结构

间接带隙
1.5355
eV
直接带隙
1.5355
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1526_spg166

分解产物

Tm2SeS2 Cu3Se2 Cu

计算时间

2022-07-10 19:17:20.277325

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: agm005216865).

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 agm005216865
data_agm005216865
_cell_length_a     4.02280
_cell_length_b     4.02280
_cell_length_c     13.26240
_cell_angle_alpha  81.27676
_cell_angle_beta   81.27676
_cell_angle_gamma  60.00000
_cell_volume       182.99782
_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
  Tm1 Tm 0.59154 0.59154 0.22537 1.00000
  Tm2 Tm 0.40846 0.40846 0.77463 1.00000
  Cu1 Cu 0.81299 0.81299 0.56103 1.00000
  Cu2 Cu 0.18701 0.18701 0.43897 1.00000
  Se1 Se 0.12318 0.12318 0.63047 1.00000
  Se2 Se 0.87682 0.87682 0.36953 1.00000
  S1 S 0.71170 0.71170 0.86489 1.00000
  S2 S 0.28830 0.28830 0.13511 1.00000
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