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La2MnAgSe5

Alexandria ALEX

Alex-ID: agm005156166 · 空间群: Cmcm (#63)

基础信息

化学式
La2MnAgSe5
Alex-ID
agm005156166
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
436.10
ų
晶胞参数 a
4.1590
Å
晶胞参数 b
9.6639
Å
晶胞参数 c
11.1104
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.43
°

组成

元素组成(原子分数)
组成信息
化学式
La2MnAgSe5
La
4.00 · 22.2%
Mn
2.00 · 11.1%
Ag
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0710
eV/atom
形成能
-1.2211
eV/atom
校正后总能量
-100.6371
eV
原始总能量
-100.6371
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
3.4718
总磁矩
7.8620
μB

其他信息

原型 ID

ABC2D5_223_spg36

分解产物

MnSe2 La2Se3 Ag

计算时间

2023-01-25 18:16:00.692759

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: agm005156166).

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 agm005156166
data_agm005156166
_cell_length_a     4.15904
_cell_length_b     9.66393
_cell_length_c     11.11042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.42629
_cell_volume       436.09627
_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
  La1 La 0.87769 0.75538 0.78787 1.00000
  La2 La 0.12231 0.24462 0.72917 1.00000
  La3 La 0.12231 0.24462 0.28787 1.00000
  La4 La 0.87769 0.75538 0.22917 1.00000
  Mn1 Mn 0.78188 0.56376 0.50844 1.00000
  Mn2 Mn 0.21812 0.43624 0.00844 1.00000
  Ag1 Ag 0.50267 0.00533 0.00715 1.00000
  Ag2 Ag 0.49733 0.99467 0.50715 1.00000
  Se1 Se 0.35822 0.71644 0.00849 1.00000
  Se2 Se 0.71890 0.43780 0.85748 1.00000
  Se3 Se 0.49990 0.99980 0.75757 1.00000
  Se4 Se 0.28115 0.56230 0.65944 1.00000
  Se5 Se 0.91169 0.82338 0.50834 1.00000
  Se6 Se 0.64178 0.28356 0.50849 1.00000
  Se7 Se 0.28110 0.56220 0.35748 1.00000
  Se8 Se 0.50010 0.00020 0.25757 1.00000
  Se9 Se 0.71885 0.43770 0.15944 1.00000
  Se10 Se 0.08831 0.17662 0.00834 1.00000
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