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K2MnCdF6

Alexandria ALEX

Alex-ID: agm060116622 · 空间群: P2_1/c (#14)

基础信息

化学式
K2MnCdF6
Alex-ID
agm060116622
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
324.00
ų
晶胞参数 a
6.1014
Å
晶胞参数 b
6.1377
Å
晶胞参数 c
10.5816
Å
α 角
90.00
°
β 角
125.15
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2MnCdF6
K
4.00 · 20.0%
Mn
2.00 · 10.0%
Cd
2.00 · 10.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-2.8864
eV/atom
校正后总能量
-99.3700
eV
原始总能量
-96.0083
eV

电子结构

间接带隙
2.4747
eV
直接带隙
2.4747
eV
费米能级态密度
0.0000
总磁矩
10.0000
μB

其他信息

原型 ID

ABC2D6_3_spg59

分解产物

KMnF3 KCdF3

计算时间

2024-12-17 22:30:28

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: agm060116622).

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 agm060116622
data_agm060116622
_cell_length_a     6.10142
_cell_length_b     6.13770
_cell_length_c     10.58163
_cell_angle_alpha  90.00000
_cell_angle_beta   125.15164
_cell_angle_gamma  90.00000
_cell_volume       324.00106
_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 0.24419 0.97060 0.24981 1.00000
  K2 K 0.24419 0.52940 0.74981 1.00000
  K3 K 0.75581 0.02940 0.75019 1.00000
  K4 K 0.75581 0.47060 0.25019 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  F1 F 0.75453 0.70837 0.03259 1.00000
  F2 F 0.75453 0.79163 0.53259 1.00000
  F3 F 0.24547 0.29163 0.96741 1.00000
  F4 F 0.24547 0.20837 0.46741 1.00000
  F5 F 0.17332 0.72193 0.46629 1.00000
  F6 F 0.17332 0.77807 0.96629 1.00000
  F7 F 0.82668 0.27807 0.53371 1.00000
  F8 F 0.82668 0.22193 0.03371 1.00000
  F9 F 0.30621 0.51574 0.24287 1.00000
  F10 F 0.30621 0.98426 0.74287 1.00000
  F11 F 0.69379 0.48426 0.75713 1.00000
  F12 F 0.69379 0.01574 0.25713 1.00000
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