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Tm6CuSe2S3

Alexandria ALEX

Alex-ID: agm004635496 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tm6CuSe2S3
Alex-ID
agm004635496
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
257.82
ų
晶胞参数 a
6.8302
Å
晶胞参数 b
6.8302
Å
晶胞参数 c
6.7759
Å
α 角
99.72
°
β 角
99.72
°
γ 角
119.96
°

组成

元素组成（原子分数）
组成信息
化学式
Tm6CuSe2S3
Tm
6.00 · 50.0%
Cu
1.00 · 8.3%
Se
2.00 · 16.7%
S
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0338
eV/atom
形成能
-1.7289
eV/atom
校正后总能量
-71.0998
eV
原始总能量
-69.1094
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
4.3444
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Tm2SeS Tm2CuS

计算时间

2022-06-29 22:34:55.096152

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: agm004635496).

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 agm004635496
data_agm004635496
_cell_length_a     6.83025
_cell_length_b     6.83025
_cell_length_c     6.77585
_cell_angle_alpha  99.71794
_cell_angle_beta   99.71794
_cell_angle_gamma  119.95625
_cell_volume       257.82166
_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 0.91676 0.59596 0.74691 1.00000
  Tm2 Tm 0.76654 0.76654 0.25825 1.00000
  Tm3 Tm 0.08324 0.40404 0.25309 1.00000
  Tm4 Tm 0.59596 0.91676 0.74691 1.00000
  Tm5 Tm 0.23346 0.23346 0.74175 1.00000
  Tm6 Tm 0.40404 0.08324 0.25309 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33533 0.66467 0.00000 1.00000
  Se2 Se 0.66467 0.33533 0.00000 1.00000
  S1 S 0.17520 0.82480 0.50000 1.00000
  S2 S 0.82480 0.17520 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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