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Cs3Y2TmS6

Alexandria ALEX

Alex-ID: agm036601371 · 空间群: C2/m (#12)

基础信息

化学式
Cs3Y2TmS6
Alex-ID
agm036601371
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
350.84
ų
晶胞参数 a
10.2014
Å
晶胞参数 b
10.2014
Å
晶胞参数 c
9.3460
Å
α 角
67.14
°
β 角
67.14
°
γ 角
23.14
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Y2TmS6
Cs
3.00 · 25.0%
Y
2.00 · 16.7%
Tm
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-2.1648
eV/atom
校正后总能量
-70.7097
eV
原始总能量
-66.7289
eV

电子结构

间接带隙
2.1518
eV
直接带隙
2.3063
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_598_spg1

分解产物

CsTmS2 CsYS2

计算时间

2024-11-01 09:11:26.485655

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: agm036601371).

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 agm036601371
data_agm036601371
_cell_length_a     10.20138
_cell_length_b     10.20138
_cell_length_c     9.34604
_cell_angle_alpha  67.14269
_cell_angle_beta   67.14269
_cell_angle_gamma  23.13648
_cell_volume       350.84332
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.16680 0.16680 0.16638 1.00000
  Cs3 Cs 0.83320 0.83320 0.83362 1.00000
  Y1 Y 0.16603 0.16603 0.66776 1.00000
  Y2 Y 0.83397 0.83397 0.33224 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  S1 S 0.64993 0.64993 0.88107 1.00000
  S2 S 0.31829 0.31829 0.54572 1.00000
  S3 S 0.35007 0.35007 0.11893 1.00000
  S4 S 0.98577 0.98577 0.20841 1.00000
  S5 S 0.01423 0.01423 0.79159 1.00000
  S6 S 0.68171 0.68171 0.45428 1.00000
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