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CaMn9CdO10

Alexandria ALEX

Alex-ID: agm005281886 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
CaMn9CdO10
Alex-ID
agm005281886
元素数
4
位点数
21
空间群
Cm (#8)
晶系
monoclinic
体积
292.40
ų
晶胞参数 a
9.2499
Å
晶胞参数 b
9.2499
Å
晶胞参数 c
5.9525
Å
α 角
81.04
°
β 角
81.04
°
γ 角
139.88
°

组成

元素组成（原子分数）
组成信息
化学式
CaMn9CdO10
Ca
1.00 · 4.8%
Mn
9.00 · 42.9%
Cd
1.00 · 4.8%
O
10.00 · 47.6%

能量与稳定性

凸包上方能量
0.2648
eV/atom
形成能
-1.7224
eV/atom
校正后总能量
-171.2037
eV
原始总能量
-149.0532
eV

电子结构

间接带隙
0.7054
eV
直接带隙
0.7596
eV
费米能级态密度
-0.1363
总磁矩
45.0000
μB

其他信息

原型 ID

ABC9D10_17_spg8

分解产物

MnO CaO Cd

计算时间

2023-05-08 20:06:44.934897

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: agm005281886).

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 agm005281886
data_agm005281886
_cell_length_a     9.24987
_cell_length_b     9.24987
_cell_length_c     5.95248
_cell_angle_alpha  81.04271
_cell_angle_beta   81.04271
_cell_angle_gamma  139.88388
_cell_volume       292.39503
_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
  Ca1 Ca 0.83232 0.83232 0.84070 1.00000
  Mn1 Mn 0.73956 0.15583 0.51843 1.00000
  Mn2 Mn 0.05953 0.74768 0.06385 1.00000
  Mn3 Mn 0.44343 0.24089 0.43806 1.00000
  Mn4 Mn 0.74768 0.05953 0.06385 1.00000
  Mn5 Mn 0.63123 0.28584 0.85302 1.00000
  Mn6 Mn 0.15583 0.73956 0.51843 1.00000
  Mn7 Mn 0.24089 0.44343 0.43806 1.00000
  Mn8 Mn 0.28584 0.63123 0.85302 1.00000
  Mn9 Mn 0.21797 0.21797 0.08370 1.00000
  Cd1 Cd 0.71941 0.71941 0.41128 1.00000
  O1 O 0.30991 0.04342 0.20271 1.00000
  O2 O 0.44456 0.79705 0.41030 1.00000
  O3 O 0.79705 0.44456 0.41030 1.00000
  O4 O 0.04342 0.30991 0.20271 1.00000
  O5 O 0.37628 0.94936 0.76021 1.00000
  O6 O 0.24200 0.24200 0.72669 1.00000
  O7 O 0.47204 0.47204 0.20428 1.00000
  O8 O 0.89316 0.64552 0.81506 1.00000
  O9 O 0.94936 0.37628 0.76021 1.00000
  O10 O 0.64552 0.89316 0.81506 1.00000
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