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Mn3Cu2NiO8

Alexandria ALEX

Alex-ID: agm003214031 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Mn3Cu2NiO8
Alex-ID
agm003214031
元素数
4
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
149.31
ų
晶胞参数 a
5.9673
Å
晶胞参数 b
5.9423
Å
晶胞参数 c
5.9673
Å
α 角
90.00
°
β 角
60.00
°
γ 角
120.14
°

组成

元素组成（原子分数）
组成信息
化学式
Mn3Cu2NiO8
Mn
3.00 · 21.4%
Cu
2.00 · 14.3%
Ni
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0084
eV/atom
形成能
-1.5009
eV/atom
校正后总能量
-102.2903
eV
原始总能量
-89.4655
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.4322
总磁矩
10.9994
μB

其他信息

原型 ID

AB2C3D8_5_spg160

分解产物

Mn3Cu2NiO8

计算时间

2021-12-05 20:07:50.951841

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: agm003214031).

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 agm003214031
data_agm003214031
_cell_length_a     5.96728
_cell_length_b     5.94231
_cell_length_c     5.96728
_cell_angle_alpha  90.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  120.13910
_cell_volume       149.30577
_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 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.25480 0.13221 0.12260 1.00000
  Cu2 Cu 0.74520 0.86779 0.87740 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  O1 O 0.98399 0.72599 0.25800 1.00000
  O2 O 0.99023 0.27784 0.25489 1.00000
  O3 O 0.53272 0.27784 0.71239 1.00000
  O4 O 0.53272 0.27784 0.25489 1.00000
  O5 O 0.01601 0.27401 0.74200 1.00000
  O6 O 0.00977 0.72216 0.74511 1.00000
  O7 O 0.46728 0.72216 0.28761 1.00000
  O8 O 0.46728 0.72216 0.74511 1.00000
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