导航

HEAS Data Platform · 材料科学计算数据库

K2CaMnO4

Alexandria ALEX

Alex-ID: agm004768554 · 空间群: Fddd (#70)

基础信息

化学式
K2CaMnO4
Alex-ID
agm004768554
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
392.04
ų
晶胞参数 a
5.8554
Å
晶胞参数 b
6.7446
Å
晶胞参数 c
11.4016
Å
α 角
83.60
°
β 角
75.12
°
γ 角
64.27
°

组成

元素组成(原子分数)
组成信息
化学式
K2CaMnO4
K
4.00 · 25.0%
Ca
2.00 · 12.5%
Mn
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3565
eV/atom
形成能
-1.8674
eV/atom
校正后总能量
-96.2957
eV
原始总能量
-87.3157
eV

电子结构

间接带隙
0.6060
eV
直接带隙
0.6060
eV
费米能级态密度
-0.1567
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

K3MnO4 KMnO2 CaO

计算时间

2022-07-18 20:40:58.720686

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: agm004768554).

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 agm004768554
data_agm004768554
_cell_length_a     5.85540
_cell_length_b     6.74463
_cell_length_c     11.40161
_cell_angle_alpha  83.60037
_cell_angle_beta   75.12094
_cell_angle_gamma  64.27331
_cell_volume       392.04297
_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
  K1 K 0.19752 1.00000 0.60496 1.00000
  K2 K 0.80248 0.00000 0.39504 1.00000
  K3 K 0.55248 0.50000 0.89504 1.00000
  K4 K 0.94752 0.50000 0.10496 1.00000
  Ca1 Ca 0.75000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.25000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  O1 O 0.34773 0.81748 0.07242 1.00000
  O2 O 0.23762 0.18252 0.92758 1.00000
  O3 O 0.83480 0.81748 0.92758 1.00000
  O4 O 0.57986 0.18252 0.07242 1.00000
  O5 O 0.40227 0.68252 0.42758 1.00000
  O6 O 0.51238 0.31748 0.57242 1.00000
  O7 O 0.91520 0.68252 0.57242 1.00000
  O8 O 0.17014 0.31748 0.42758 1.00000
获取直接链接