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CsMnAuSe2

Alexandria ALEX

Alex-ID: agm002222945 · 空间群: Cmme (#67)

基础信息

化学式
CsMnAuSe2
Alex-ID
agm002222945
元素数
4
位点数
10
空间群
Cmme (#67)
晶系
orthorhombic
体积
290.47
ų
晶胞参数 a
7.6658
Å
晶胞参数 b
5.6010
Å
晶胞参数 c
7.3220
Å
α 角
112.49
°
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
CsMnAuSe2
Cs
2.00 · 20.0%
Mn
2.00 · 20.0%
Au
2.00 · 20.0%
Se
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1656
eV/atom
形成能
-0.5027
eV/atom
校正后总能量
-45.5962
eV
原始总能量
-45.5961
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0409
eV
费米能级态密度
3.2754
总磁矩
3.5781
μB

其他信息

原型 ID

ABCD2_38_spg67

分解产物

CsMnSe2 Au

计算时间

2018-11-23 03:05:54

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: agm002222945).

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 agm002222945
data_agm002222945
_cell_length_a     7.66576
_cell_length_b     5.60104
_cell_length_c     7.32204
_cell_angle_alpha  112.49242
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.46614
_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 0.24172 0.75000 0.50000 1.00000
  Cs2 Cs 0.75828 0.25000 0.50000 1.00000
  Mn1 Mn 0.49999 0.75000 0.00000 1.00000
  Mn2 Mn 0.50001 0.25000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.69416 0.91415 0.82833 1.00000
  Se2 Se 0.69416 0.58585 0.17167 1.00000
  Se3 Se 0.30584 0.41415 0.82833 1.00000
  Se4 Se 0.30584 0.08585 0.17167 1.00000
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