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Ca2LaSnS4Br3

Alexandria ALEX

Alex-ID: agm011190280 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Ca2LaSnS4Br3
Alex-ID
agm011190280
元素数
5
位点数
22
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
589.06
ų
晶胞参数 a
10.3068
Å
晶胞参数 b
10.3068
Å
晶胞参数 c
6.6083
Å
α 角
90.00
°
β 角
90.00
°
γ 角
122.95
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2LaSnS4Br3
Ca
4.00 · 18.2%
La
2.00 · 9.1%
Sn
2.00 · 9.1%
S
8.00 · 36.4%
Br
6.00 · 27.3%

能量与稳定性

凸包上方能量
0.0350
eV/atom
形成能
-1.8484
eV/atom
校正后总能量
-109.5902
eV
原始总能量
-104.2825
eV

电子结构

间接带隙
2.2322
eV
直接带隙
2.3251
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D3E4_10_spg36

分解产物

SnS2 La2SnS5 CaBr2 Ca2SnS4

计算时间

2025-01-03 14:14:12

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: agm011190280).

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 agm011190280
data_agm011190280
_cell_length_a     10.30680
_cell_length_b     10.30680
_cell_length_c     6.60834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.95340
_cell_volume       589.06173
_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 0.70969 0.87710 0.58274 1.00000
  Ca2 Ca 0.12290 0.29031 0.58274 1.00000
  Ca3 Ca 0.29031 0.12290 0.08274 1.00000
  Ca4 Ca 0.87710 0.70969 0.08274 1.00000
  La1 La 0.69845 0.30155 0.57460 1.00000
  La2 La 0.30155 0.69845 0.07460 1.00000
  Sn1 Sn 0.15837 0.84163 0.50510 1.00000
  Sn2 Sn 0.84163 0.15837 0.00510 1.00000
  S1 S 0.16260 0.83740 0.87224 1.00000
  S2 S 0.83740 0.16260 0.37224 1.00000
  S3 S 0.97165 0.40735 0.83421 1.00000
  S4 S 0.59265 0.02835 0.83421 1.00000
  S5 S 0.96406 0.03594 0.85882 1.00000
  S6 S 0.02835 0.59265 0.33421 1.00000
  S7 S 0.40735 0.97165 0.33421 1.00000
  S8 S 0.03594 0.96406 0.35882 1.00000
  Br1 Br 0.38193 0.24970 0.67405 1.00000
  Br2 Br 0.75030 0.61807 0.67405 1.00000
  Br3 Br 0.37186 0.62814 0.65780 1.00000
  Br4 Br 0.61807 0.75030 0.17405 1.00000
  Br5 Br 0.24970 0.38193 0.17405 1.00000
  Br6 Br 0.62814 0.37186 0.15780 1.00000
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