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MnCu4Si2HgSe8

Alexandria ALEX

Alex-ID: agm010302136 · 空间群: C2 (#5)

基础信息

化学式
MnCu4Si2HgSe8
Alex-ID
agm010302136
元素数
5
位点数
16
空间群
C2 (#5)
晶系
monoclinic
体积
363.08
ų
晶胞参数 a
6.8427
Å
晶胞参数 b
6.8427
Å
晶胞参数 c
11.4810
Å
α 角
65.19
°
β 角
65.19
°
γ 角
49.61
°

组成

元素组成(原子分数)
组成信息
化学式
MnCu4Si2HgSe8
Mn
1.00 · 6.3%
Cu
4.00 · 25.0%
Si
2.00 · 12.5%
Hg
1.00 · 6.3%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0165
eV/atom
形成能
-0.2905
eV/atom
校正后总能量
-69.5891
eV
原始总能量
-69.5891
eV

电子结构

间接带隙
0.1619
eV
直接带隙
0.1619
eV
费米能级态密度
0.1753
总磁矩
4.9787
μB

其他信息

原型 ID

ABC2D4E8_12_spg5

分解产物

Cu3SiSe4 Mn2CuSe4 SiSe2 Hg Cu

计算时间

2024-04-24 00:51:38.334892

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: agm010302136).

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 agm010302136
data_agm010302136
_cell_length_a     6.84274
_cell_length_b     6.84274
_cell_length_c     11.48099
_cell_angle_alpha  65.18740
_cell_angle_beta   65.18740
_cell_angle_gamma  49.61398
_cell_volume       363.08331
_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
  Mn1 Mn 0.99795 0.00205 0.00000 1.00000
  Cu1 Cu 0.25136 0.25299 0.12009 1.00000
  Cu2 Cu 0.24830 0.24662 0.63003 1.00000
  Cu3 Cu 0.74701 0.74864 0.87991 1.00000
  Cu4 Cu 0.75338 0.75170 0.36997 1.00000
  Si1 Si 0.49895 0.49890 0.24677 1.00000
  Si2 Si 0.50110 0.50105 0.75323 1.00000
  Hg1 Hg 0.00240 0.99760 0.50000 1.00000
  Se1 Se 0.85411 0.41098 0.29160 1.00000
  Se2 Se 0.85940 0.39451 0.80594 1.00000
  Se3 Se 0.38661 0.86223 0.07089 1.00000
  Se4 Se 0.41876 0.85161 0.57224 1.00000
  Se5 Se 0.13777 0.61339 0.92911 1.00000
  Se6 Se 0.14839 0.58124 0.42776 1.00000
  Se7 Se 0.58902 0.14589 0.70840 1.00000
  Se8 Se 0.60549 0.14060 0.19406 1.00000
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