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K2BaMn4F12

Alexandria ALEX

Alex-ID: agm011657643 · 空间群: Immm (#71)

基础信息

化学式
K2BaMn4F12
Alex-ID
agm011657643
元素数
4
位点数
19
空间群
Immm (#71)
晶系
orthorhombic
体积
308.96
ų
晶胞参数 a
7.3764
Å
晶胞参数 b
7.3764
Å
晶胞参数 c
7.3764
Å
α 角
109.77
°
β 角
109.41
°
γ 角
109.24
°

组成

元素组成(原子分数)
组成信息
化学式
K2BaMn4F12
K
2.00 · 10.5%
Ba
1.00 · 5.3%
Mn
4.00 · 21.1%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0117
eV/atom
形成能
-3.1908
eV/atom
校正后总能量
-118.4781
eV
原始总能量
-111.7547
eV

电子结构

间接带隙
2.8622
eV
直接带隙
2.8729
eV
费米能级态密度
0.0000
总磁矩
20.0000
μB

其他信息

原型 ID

AB2C4D12_47_spg8

分解产物

KMnF3 BaF2 MnF2

计算时间

2024-09-13 14:25:45.783455

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: agm011657643).

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 agm011657643
data_agm011657643
_cell_length_a     7.37644
_cell_length_b     7.37644
_cell_length_c     7.37644
_cell_angle_alpha  109.76525
_cell_angle_beta   109.41016
_cell_angle_gamma  109.23869
_cell_volume       308.96442
_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 0.00000 0.99464 0.99464 1.00000
  K2 K 0.50000 0.99553 0.49553 1.00000
  Ba1 Ba 0.50000 0.49548 0.99548 1.00000
  Mn1 Mn 0.99999 0.99546 0.49545 1.00000
  Mn2 Mn 0.00001 0.49546 0.99547 1.00000
  Mn3 Mn 0.50001 0.99546 0.99547 1.00000
  Mn4 Mn 0.49999 0.49546 0.49545 1.00000
  F1 F 0.53400 0.74725 0.77789 1.00000
  F2 F 0.46600 0.24389 0.21326 1.00000
  F3 F 0.03064 0.24389 0.77789 1.00000
  F4 F 0.96936 0.74725 0.21326 1.00000
  F5 F 0.72512 0.46855 0.74344 1.00000
  F6 F 0.27517 0.52307 0.24790 1.00000
  F7 F 0.72483 0.97273 0.24790 1.00000
  F8 F 0.27488 0.01832 0.74344 1.00000
  F9 F 0.25670 0.24536 0.50206 1.00000
  F10 F 0.74376 0.74627 0.49004 1.00000
  F11 F 0.74330 0.24536 0.98866 1.00000
  F12 F 0.25624 0.74627 0.00251 1.00000
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