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CaSnS3

Alexandria ALEX

Alex-ID: agm005239481 · 空间群: Pmc2_1 (#26)

基础信息

化学式
CaSnS3
Alex-ID
agm005239481
元素数
3
位点数
20
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
535.46
ų
晶胞参数 a
4.8552
Å
晶胞参数 b
7.8794
Å
晶胞参数 c
13.9967
Å
α 角
90.00
°
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
CaSnS3
Ca
4.00 · 20.0%
Sn
4.00 · 20.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2465
eV/atom
形成能
-1.2440
eV/atom
校正后总能量
-98.4287
eV
原始总能量
-90.4672
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0189
eV
费米能级态密度
8.0905
总磁矩
0.5199
μB

其他信息

原型 ID

ABC3_9711_spg26

分解产物

Ca2SnS4 SnS2

计算时间

2023-05-08 15:02:22.957996

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: agm005239481).

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 agm005239481
data_agm005239481
_cell_length_a     4.85520
_cell_length_b     7.87940
_cell_length_c     13.99672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       535.45949
_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
  Ca1 Ca 0.45866 0.81089 0.50000 1.00000
  Ca2 Ca 0.54134 0.31089 0.50000 1.00000
  Ca3 Ca 0.24681 0.25306 0.00000 1.00000
  Ca4 Ca 0.75319 0.75306 0.00000 1.00000
  Sn1 Sn 0.03503 0.55065 0.70481 1.00000
  Sn2 Sn 0.03503 0.55065 0.29519 1.00000
  Sn3 Sn 0.96497 0.05065 0.29519 1.00000
  Sn4 Sn 0.96497 0.05065 0.70481 1.00000
  S1 S 0.03888 0.51804 0.50000 1.00000
  S2 S 0.96112 0.01804 0.50000 1.00000
  S3 S 0.25331 0.59396 0.00000 1.00000
  S4 S 0.74669 0.09396 0.00000 1.00000
  S5 S 0.46485 0.06240 0.64370 1.00000
  S6 S 0.46485 0.06240 0.35630 1.00000
  S7 S 0.53515 0.56240 0.35630 1.00000
  S8 S 0.53515 0.56240 0.64370 1.00000
  S9 S 0.03421 0.80393 0.81365 1.00000
  S10 S 0.03421 0.80393 0.18635 1.00000
  S11 S 0.96579 0.30393 0.18635 1.00000
  S12 S 0.96579 0.30393 0.81365 1.00000
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