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KAs(OF2)2

Alexandria ALEX

Alex-ID: agm005281657 · 空间群: C2/c (#15)

基础信息

化学式
KAs(OF2)2
Alex-ID
agm005281657
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
267.05
ų
晶胞参数 a
8.1453
Å
晶胞参数 b
8.1453
Å
晶胞参数 c
6.7434
Å
α 角
87.16
°
β 角
87.16
°
γ 角
142.82
°

组成

元素组成(原子分数)
组成信息
化学式
KAs(OF2)2
K
2.00 · 12.5%
As
2.00 · 12.5%
O
4.00 · 25.0%
F
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3560
eV/atom
形成能
-1.9770
eV/atom
校正后总能量
-74.3322
eV
原始总能量
-71.5230
eV

电子结构

间接带隙
0.6165
eV
直接带隙
0.6551
eV
费米能级态密度
-0.4123
总磁矩
4.0001
μB

其他信息

原型 ID

ABC2D4_862_spg15

分解产物

KAsOF4 KAsF6 KO12 As2O5

计算时间

2023-05-07 09:00:41.114965

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: agm005281657).

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 agm005281657
data_agm005281657
_cell_length_a     8.14526
_cell_length_b     8.14526
_cell_length_c     6.74338
_cell_angle_alpha  87.15840
_cell_angle_beta   87.15840
_cell_angle_gamma  142.82420
_cell_volume       267.05218
_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 0.37150 0.62850 0.25000 1.00000
  K2 K 0.62850 0.37150 0.75000 1.00000
  As1 As 0.11337 0.88663 0.25000 1.00000
  As2 As 0.88663 0.11337 0.75000 1.00000
  O1 O 0.17956 0.94420 0.50457 1.00000
  O2 O 0.05580 0.82044 0.99543 1.00000
  O3 O 0.82044 0.05580 0.49543 1.00000
  O4 O 0.94420 0.17956 0.00457 1.00000
  F1 F 0.78347 0.71934 0.29894 1.00000
  F2 F 0.28066 0.21653 0.20106 1.00000
  F3 F 0.21653 0.28066 0.70106 1.00000
  F4 F 0.71934 0.78347 0.79894 1.00000
  F5 F 0.96179 0.56757 0.33776 1.00000
  F6 F 0.43243 0.03821 0.16224 1.00000
  F7 F 0.03821 0.43243 0.66224 1.00000
  F8 F 0.56757 0.96179 0.83776 1.00000
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