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Ca3MnO4

Alexandria ALEX

Alex-ID: agm047995569 · 空间群: P2/c (#13)

基础信息

化学式
Ca3MnO4
Alex-ID
agm047995569
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
214.72
ų
晶胞参数 a
6.7319
Å
晶胞参数 b
5.8046
Å
晶胞参数 c
5.8243
Å
α 角
70.64
°
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
Ca3MnO4
Ca
6.00 · 37.5%
Mn
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
-2.9602
eV/atom
校正后总能量
-117.3800
eV
原始总能量
-108.4000
eV

电子结构

间接带隙
2.7577
eV
直接带隙
3.1365
eV
费米能级态密度
0.0000
总磁矩
10.0000
μB

其他信息

原型 ID

AB3C4_13_spg13

分解产物

MnO CaO

计算时间

2024-10-01 11:12:37.506972

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: agm047995569).

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 agm047995569
data_agm047995569
_cell_length_a     6.73188
_cell_length_b     5.80461
_cell_length_c     5.82427
_cell_angle_alpha  70.63970
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.71933
_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 0.37124 0.00000 0.25000 1.00000
  Ca2 Ca 0.62876 0.00000 0.75000 1.00000
  Ca3 Ca 0.62835 0.50000 0.25000 1.00000
  Ca4 Ca 0.12258 0.50000 0.25000 1.00000
  Ca5 Ca 0.37165 0.50000 0.75000 1.00000
  Ca6 Ca 0.87742 0.50000 0.75000 1.00000
  Mn1 Mn 0.87659 0.00000 0.25000 1.00000
  Mn2 Mn 0.12341 0.00000 0.75000 1.00000
  O1 O 0.62867 0.75068 0.49609 1.00000
  O2 O 0.88054 0.75949 0.00271 1.00000
  O3 O 0.37133 0.75068 0.99609 1.00000
  O4 O 0.11946 0.75949 0.50271 1.00000
  O5 O 0.88054 0.24051 0.49729 1.00000
  O6 O 0.62867 0.24932 0.00391 1.00000
  O7 O 0.11946 0.24051 0.99729 1.00000
  O8 O 0.37133 0.24932 0.50391 1.00000
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