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Mn2InAgSe4

Alexandria ALEX

Alex-ID: agm010737577 · 空间群: Pmn2_1 (#31)

基础信息

化学式
Mn2InAgSe4
Alex-ID
agm010737577
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
434.99
ų
晶胞参数 a
6.9653
Å
晶胞参数 b
7.2939
Å
晶胞参数 c
8.5620
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
Mn2InAgSe4
Mn
4.00 · 25.0%
In
2.00 · 12.5%
Ag
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-0.4018
eV/atom
校正后总能量
-82.2735
eV
原始总能量
-82.2735
eV

电子结构

间接带隙
0.0904
eV
直接带隙
0.0904
eV
费米能级态密度
0.3827
总磁矩
20.0075
μB

其他信息

原型 ID

ABC2D4_5_spg31

分解产物

Mn(InSe2)2 MnSe2 MnSe Ag

计算时间

2025-02-02 09:54:17

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: agm010737577).

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 agm010737577
data_agm010737577
_cell_length_a     6.96534
_cell_length_b     7.29388
_cell_length_c     8.56200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.98695
_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 0.00167 0.83480 0.25032 1.00000
  Mn2 Mn 0.50167 0.16520 0.75032 1.00000
  Mn3 Mn 0.50167 0.16520 0.24968 1.00000
  Mn4 Mn 0.00167 0.83480 0.74968 1.00000
  In1 In 0.50163 0.67341 0.00000 1.00000
  In2 In 0.00163 0.32659 0.50000 1.00000
  Ag1 Ag 0.00872 0.33839 0.00000 1.00000
  Ag2 Ag 0.50872 0.66161 0.50000 1.00000
  Se1 Se 0.88102 0.68478 0.00000 1.00000
  Se2 Se 0.38102 0.31522 0.50000 1.00000
  Se3 Se 0.39139 0.32771 0.00000 1.00000
  Se4 Se 0.89139 0.67229 0.50000 1.00000
  Se5 Se 0.36843 0.84022 0.75004 1.00000
  Se6 Se 0.36843 0.84022 0.24996 1.00000
  Se7 Se 0.86843 0.15978 0.74996 1.00000
  Se8 Se 0.86843 0.15978 0.25004 1.00000
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