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KCrF3

Alexandria ALEX

Alex-ID: agm005751635 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
KCrF3
Alex-ID
agm005751635
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
307.96
ų
晶胞参数 a
6.1673
Å
晶胞参数 b
6.1162
Å
晶胞参数 c
8.1644
Å
α 角
90.00
°
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
KCrF3
K
4.00 · 20.0%
Cr
4.00 · 20.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-2.9505
eV/atom
校正后总能量
-118.9579
eV
原始总能量
-110.9059
eV

电子结构

间接带隙
2.0306
eV
直接带隙
2.0306
eV
费米能级态密度
0.0000
总磁矩
16.0000
μB

其他信息

原型 ID

ABC3_6984_spg63

分解产物

KCrF3

计算时间

2023-07-03 20:40:31.002901

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: agm005751635).

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 agm005751635
data_agm005751635
_cell_length_a     6.16732
_cell_length_b     6.11621
_cell_length_c     8.16435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00002
_cell_volume       307.96460
_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 0.47976 0.50147 0.75000 1.00000
  K2 K 0.02024 0.00147 0.25000 1.00000
  K3 K 0.52024 0.49853 0.25000 1.00000
  K4 K 0.97976 0.99853 0.75000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.00000 0.50000 0.50000 1.00000
  F1 F 0.79290 0.24694 0.02580 1.00000
  F2 F 0.70710 0.74694 0.52580 1.00000
  F3 F 0.70710 0.74694 0.97420 1.00000
  F4 F 0.20710 0.75306 0.52580 1.00000
  F5 F 0.20710 0.75306 0.97420 1.00000
  F6 F 0.29290 0.25306 0.47420 1.00000
  F7 F 0.29290 0.25306 0.02580 1.00000
  F8 F 0.79290 0.24694 0.47420 1.00000
  F9 F 0.50469 0.05143 0.75000 1.00000
  F10 F 0.99531 0.55143 0.25000 1.00000
  F11 F 0.49531 0.94857 0.25000 1.00000
  F12 F 0.00469 0.44857 0.75000 1.00000
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