Cs3Sm(AsS4)2

Alexandria ALEX

Alex-ID: agm011663604 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cs3Sm(AsS4)2

Alex-ID

agm011663604

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

956.66

Å³

晶胞参数 a

11.4296

晶胞参数 b

11.4296

晶胞参数 c

10.0142

α 角

75.78

β 角

104.22

γ 角

58.01

组成

元素组成（原子分数）

组成信息

化学式

Cs3Sm(AsS4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0052

eV/atom

形成能

-1.3128

eV/atom

校正后总能量

-135.9800

原始总能量

-125.3647

电子结构

间接带隙

1.7846

直接带隙

1.8715

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D8_80_spg15

分解产物

Cs3Sm(AsS4)2

计算时间

2024-11-27 05:01:15.462189

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: agm011663604).

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 agm011663604
data_agm011663604
_cell_length_a     11.42961
_cell_length_b     11.42961
_cell_length_c     10.01424
_cell_angle_alpha  75.77842
_cell_angle_beta   104.22158
_cell_angle_gamma  58.01409
_cell_volume       956.66116
_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 0.98282 0.98282 0.75000 1.00000
  Cs2 Cs 0.01718 0.01718 0.25000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.50000 1.00000
  Cs5 Cs 0.26679 0.26679 0.25000 1.00000
  Cs6 Cs 0.73321 0.73321 0.75000 1.00000
  Sm1 Sm 0.24343 0.24343 0.75000 1.00000
  Sm2 Sm 0.75657 0.75657 0.25000 1.00000
  As1 As 0.65447 0.08573 0.91007 1.00000
  As2 As 0.08573 0.65447 0.58993 1.00000
  As3 As 0.34553 0.91427 0.08993 1.00000
  As4 As 0.91427 0.34553 0.41007 1.00000
  S1 S 0.72740 0.22551 0.87952 1.00000
  S2 S 0.22551 0.72740 0.62048 1.00000
  S3 S 0.27260 0.77449 0.12048 1.00000
  S4 S 0.77449 0.27260 0.37952 1.00000
  S5 S 0.14115 0.16251 0.96200 1.00000
  S6 S 0.16251 0.14115 0.53800 1.00000
  S7 S 0.85885 0.83749 0.03800 1.00000
  S8 S 0.83749 0.85885 0.46200 1.00000
  S9 S 0.47320 0.87751 0.95250 1.00000
  S10 S 0.87751 0.47320 0.54750 1.00000
  S11 S 0.52680 0.12249 0.04750 1.00000
  S12 S 0.12249 0.52680 0.45250 1.00000
  S13 S 0.13770 0.50153 0.81761 1.00000
  S14 S 0.50153 0.13770 0.68239 1.00000
  S15 S 0.86230 0.49847 0.18239 1.00000
  S16 S 0.49847 0.86230 0.31761 1.00000

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