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MnAgCl4

Alexandria ALEX

Alex-ID: agm003736070 · 空间群: P222 (#16)

Alexandria Database API

基础信息

化学式
MnAgCl4
Alex-ID
agm003736070
元素数
3
位点数
12
空间群
P222 (#16)
晶系
orthorhombic
体积
399.31
ų
晶胞参数 a
6.8916
Å
晶胞参数 b
6.9397
Å
晶胞参数 c
8.3494
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
MnAgCl4
Mn
2.00 · 16.7%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0536
eV/atom
形成能
-1.1263
eV/atom
校正后总能量
-47.5877
eV
原始总能量
-47.5877
eV

电子结构

间接带隙
0.6171
eV
直接带隙
0.6249
eV
费米能级态密度
-0.6456
总磁矩
8.1174
μB

其他信息

原型 ID

ABC4_1296_spg16

分解产物

MnCl3 AgCl

计算时间

2022-04-18 09:19:26.657737

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: agm003736070).

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 agm003736070
data_agm003736070
_cell_length_a     6.89163
_cell_length_b     6.93968
_cell_length_c     8.34936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.31378
_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 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.22032 0.28893 0.08896 1.00000
  Cl2 Cl 0.22032 0.71107 0.91104 1.00000
  Cl3 Cl 0.77968 0.28893 0.91104 1.00000
  Cl4 Cl 0.77968 0.71107 0.08896 1.00000
  Cl5 Cl 0.78967 0.78661 0.60082 1.00000
  Cl6 Cl 0.78967 0.21339 0.39918 1.00000
  Cl7 Cl 0.21033 0.78661 0.39918 1.00000
  Cl8 Cl 0.21033 0.21339 0.60082 1.00000
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