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Mn2Cd2AsO6

Alexandria ALEX

Alex-ID: agm004580966 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Mn2Cd2AsO6
Alex-ID
agm004580966
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
145.84
ų
晶胞参数 a
5.4785
Å
晶胞参数 b
5.4785
Å
晶胞参数 c
5.7919
Å
α 角
97.82
°
β 角
97.82
°
γ 角
119.40
°

组成

元素组成（原子分数）
组成信息
化学式
Mn2Cd2AsO6
Mn
2.00 · 18.2%
Cd
2.00 · 18.2%
As
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1360
eV/atom
形成能
-1.5793
eV/atom
校正后总能量
-71.9576
eV
原始总能量
-64.3822
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
1.2708
总磁矩
9.8274
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

MnCd31O32 Mn(AsO2)2 Mn17(As3O16)2 Cd3As2

计算时间

2022-06-24 16:13:09.392303

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: agm004580966).

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 agm004580966
data_agm004580966
_cell_length_a     5.47851
_cell_length_b     5.47851
_cell_length_c     5.79189
_cell_angle_alpha  97.81543
_cell_angle_beta   97.81543
_cell_angle_gamma  119.40301
_cell_volume       145.84059
_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 0.33698 0.66302 0.50000 1.00000
  Mn2 Mn 0.66302 0.33698 0.50000 1.00000
  Cd1 Cd 0.83019 0.16981 0.00000 1.00000
  Cd2 Cd 0.16981 0.83019 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.77187 0.77187 0.69750 1.00000
  O2 O 0.04800 0.34616 0.69369 1.00000
  O3 O 0.22813 0.22813 0.30250 1.00000
  O4 O 0.34616 0.04800 0.69369 1.00000
  O5 O 0.95200 0.65384 0.30631 1.00000
  O6 O 0.65384 0.95200 0.30631 1.00000
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