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Mn2RuCl8

Alexandria ALEX

Alex-ID: agm006010045 · 空间群: C2/m (#12)

基础信息

化学式
Mn2RuCl8
Alex-ID
agm006010045
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
316.02
ų
晶胞参数 a
6.1025
Å
晶胞参数 b
8.1381
Å
晶胞参数 c
8.1381
Å
α 角
51.48
°
β 角
91.72
°
γ 角
91.72
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2RuCl8
Mn
2.00 · 18.2%
Ru
1.00 · 9.1%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0752
eV/atom
形成能
-1.1975
eV/atom
校正后总能量
-50.8179
eV
原始总能量
-50.8179
eV

电子结构

间接带隙
0.0658
eV
直接带隙
0.0745
eV
费米能级态密度
6.9212
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C8_331_spg12

分解产物

MnRuCl6 MnCl2

计算时间

2023-09-26 00:38:59

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: agm006010045).

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 agm006010045
data_agm006010045
_cell_length_a     6.10247
_cell_length_b     8.13808
_cell_length_c     8.13808
_cell_angle_alpha  51.47623
_cell_angle_beta   91.71805
_cell_angle_gamma  91.71805
_cell_volume       316.01625
_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 0.56270 0.84967 0.84967 1.00000
  Mn2 Mn 0.43730 0.15033 0.15033 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.24465 0.82823 0.29280 1.00000
  Cl2 Cl 0.24465 0.29280 0.82823 1.00000
  Cl3 Cl 0.75535 0.17177 0.70720 1.00000
  Cl4 Cl 0.36545 0.29734 0.29734 1.00000
  Cl5 Cl 0.75535 0.70720 0.17177 1.00000
  Cl6 Cl 0.18025 0.86130 0.86130 1.00000
  Cl7 Cl 0.81975 0.13870 0.13870 1.00000
  Cl8 Cl 0.63455 0.70266 0.70266 1.00000
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