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MnCd7O8

Alexandria ALEX

Alex-ID: agm021669337 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
MnCd7O8
Alex-ID
agm021669337
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
214.69
ų
晶胞参数 a
6.7181
Å
晶胞参数 b
6.7181
Å
晶胞参数 c
4.7569
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
MnCd7O8
Mn
1.00 · 6.3%
Cd
7.00 · 43.8%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0088
eV/atom
形成能
-1.4317
eV/atom
校正后总能量
-78.2070
eV
原始总能量
-70.9078
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
1.0206
总磁矩
4.9783
μB

其他信息

原型 ID

AB7C8_17_spg123

分解产物

MnCd31O32 MnO

计算时间

2025-02-06 06:56:33

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: agm021669337).

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 agm021669337
data_agm021669337
_cell_length_a     6.71814
_cell_length_b     6.71814
_cell_length_c     4.75689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.69453
_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 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.74811 0.74811 0.50000 1.00000
  Cd3 Cd 0.25189 0.25189 0.50000 1.00000
  Cd4 Cd 0.74811 0.25189 0.50000 1.00000
  Cd5 Cd 0.25189 0.74811 0.50000 1.00000
  Cd6 Cd 0.00000 0.50000 0.00000 1.00000
  Cd7 Cd 0.50000 0.00000 0.00000 1.00000
  O1 O 0.74119 0.25881 0.00000 1.00000
  O2 O 0.25881 0.74119 0.00000 1.00000
  O3 O 0.00000 0.50000 0.50000 1.00000
  O4 O 0.50000 0.00000 0.50000 1.00000
  O5 O 0.50000 0.50000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.50000 1.00000
  O7 O 0.74119 0.74119 0.00000 1.00000
  O8 O 0.25881 0.25881 0.00000 1.00000
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