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K2LaMnO4

Alexandria ALEX

Alex-ID: agm004868698 · 空间群: C2/c (#15)

基础信息

化学式
K2LaMnO4
Alex-ID
agm004868698
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
274.09
ų
晶胞参数 a
6.8615
Å
晶胞参数 b
6.8615
Å
晶胞参数 c
7.5216
Å
α 角
117.03
°
β 角
117.03
°
γ 角
88.16
°

组成

元素组成(原子分数)
组成信息
化学式
K2LaMnO4
K
4.00 · 25.0%
La
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
0.1053
eV/atom
形成能
-2.3765
eV/atom
校正后总能量
-110.2920
eV
原始总能量
-101.3119
eV

电子结构

间接带隙
1.8817
eV
直接带隙
1.8871
eV
费米能级态密度
0.0000
总磁矩
7.9650
μB

其他信息

原型 ID

ABC2D4_472_spg15

分解产物

KMnO2 KLaO2

计算时间

2022-07-18 20:35:28.001874

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: agm004868698).

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 agm004868698
data_agm004868698
_cell_length_a     6.86152
_cell_length_b     6.86152
_cell_length_c     7.52156
_cell_angle_alpha  117.03287
_cell_angle_beta   117.03296
_cell_angle_gamma  88.15773
_cell_volume       274.09356
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  La1 La 0.00000 0.50000 0.00001 1.00000
  La2 La 1.00000 0.50000 0.49999 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.99999 0.00000 1.00000 1.00000
  O1 O 0.16311 0.75146 0.92984 1.00000
  O2 O 0.74853 0.33690 0.57016 1.00000
  O3 O 0.25147 0.66309 0.42984 1.00000
  O4 O 0.83691 0.24854 0.07016 1.00000
  O5 O 0.84430 0.82113 0.05744 1.00000
  O6 O 0.67886 0.65570 0.44256 1.00000
  O7 O 0.32113 0.34431 0.55744 1.00000
  O8 O 0.15570 0.17887 0.94256 1.00000
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