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CaSn(AuSe2)2

Alexandria ALEX

Alex-ID: agm002204013 · 空间群: I222 (#23)

基础信息

化学式
CaSn(AuSe2)2
Alex-ID
agm002204013
元素数
4
位点数
8
空间群
I222 (#23)
晶系
orthorhombic
体积
235.63
ų
晶胞参数 a
6.8927
Å
晶胞参数 b
6.8924
Å
晶胞参数 c
6.8912
Å
α 角
115.02
°
β 角
92.84
°
γ 角
121.86
°

组成

元素组成(原子分数)
组成信息
化学式
CaSn(AuSe2)2
Ca
1.00 · 12.5%
Au
2.00 · 25.0%
Sn
1.00 · 12.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0567
eV/atom
形成能
-0.6186
eV/atom
校正后总能量
-31.4706
eV
原始总能量
-31.4706
eV

电子结构

间接带隙
1.3993
eV
直接带隙
1.6533
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_42_spg23

分解产物

CaSnSe2 AuSe

计算时间

2018-07-01 11:30:52

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: agm002204013).

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 agm002204013
data_agm002204013
_cell_length_a     6.89273
_cell_length_b     6.89241
_cell_length_c     6.89115
_cell_angle_alpha  115.01683
_cell_angle_beta   92.84107
_cell_angle_gamma  121.85558
_cell_volume       235.63182
_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 0.00014 0.00010 0.00005 1.00000
  Au1 Au 0.49995 0.77967 0.27970 1.00000
  Au2 Au 0.50000 0.22030 0.72029 1.00000
  Sn1 Sn 0.99995 0.49996 0.49998 1.00000
  Se1 Se 0.94856 0.07574 0.44257 1.00000
  Se2 Se 0.63321 0.50605 0.55743 1.00000
  Se3 Se 0.05136 0.49387 0.12706 1.00000
  Se4 Se 0.36684 0.92433 0.87292 1.00000
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