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MnSnRuO6

Alexandria ALEX

Alex-ID: agm005076141 · 空间群: P4_2nm (#102)

基础信息

化学式
MnSnRuO6
Alex-ID
agm005076141
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
206.17
ų
晶胞参数 a
4.6294
Å
晶胞参数 b
4.6294
Å
晶胞参数 c
9.6199
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
MnSnRuO6
Mn
2.00 · 11.1%
Sn
2.00 · 11.1%
Ru
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0636
eV/atom
形成能
-1.7303
eV/atom
校正后总能量
-135.5404
eV
原始总能量
-123.7512
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
7.4405
总磁矩
5.7287
μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

Mn2O3 Mn(RuO3)2 RuO4 SnO2

计算时间

2022-08-09 15:23:35.785262

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: agm005076141).

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 agm005076141
data_agm005076141
_cell_length_a     4.62942
_cell_length_b     4.62942
_cell_length_c     9.61988
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.16888
_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 0.50000 0.50000 0.50103 1.00000
  Mn2 Mn 0.00000 0.00000 0.00103 1.00000
  Sn1 Sn 0.50000 0.50000 0.83385 1.00000
  Sn2 Sn 0.00000 0.00000 0.33385 1.00000
  Ru1 Ru 0.50000 0.50000 0.16643 1.00000
  Ru2 Ru 0.00000 0.00000 0.66643 1.00000
  O1 O 0.19854 0.80146 0.50635 1.00000
  O2 O 0.80146 0.19854 0.50635 1.00000
  O3 O 0.30146 0.30146 0.00635 1.00000
  O4 O 0.69854 0.69854 0.00635 1.00000
  O5 O 0.20824 0.79176 0.16551 1.00000
  O6 O 0.79176 0.20824 0.16551 1.00000
  O7 O 0.29176 0.29176 0.66551 1.00000
  O8 O 0.70824 0.70824 0.66551 1.00000
  O9 O 0.81169 0.18831 0.82749 1.00000
  O10 O 0.18831 0.81169 0.82749 1.00000
  O11 O 0.68831 0.68831 0.32749 1.00000
  O12 O 0.31169 0.31169 0.32749 1.00000
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