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K5InP2(O4F)2

Alexandria ALEX

Alex-ID: agm010791176 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
K5InP2(O4F)2
Alex-ID
agm010791176
元素数
5
位点数
54
空间群
P-3 (#147)
晶系
trigonal
体积
873.76
ų
晶胞参数 a
11.6371
Å
晶胞参数 b
11.6371
Å
晶胞参数 c
7.4503
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
K5InP2(O4F)2
K
15.00 · 27.8%
In
3.00 · 5.6%
P
6.00 · 11.1%
O
24.00 · 44.4%
F
6.00 · 11.1%

能量与稳定性

凸包上方能量
0.0002
eV/atom
形成能
-2.6595
eV/atom
校正后总能量
-328.4331
eV
原始总能量
-311.5782
eV

电子结构

间接带隙
3.5224
eV
直接带隙
3.5582
eV
费米能级态密度
0.0000
总磁矩
0.2683
μB

其他信息

原型 ID

AB2C2D5E8_2_spg143

分解产物

K3In(PO4)2 KF

计算时间

2024-07-31 21:16:28.294779

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: agm010791176).

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 agm010791176
data_agm010791176
_cell_length_a     11.63711
_cell_length_b     11.63711
_cell_length_c     7.45027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       873.76168
_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 0.66667 0.33333 0.05586 1.00000
  K2 K 0.33333 0.66667 0.44841 1.00000
  K3 K 0.15559 0.83611 0.73331 1.00000
  K4 K 0.68052 0.84441 0.73331 1.00000
  K5 K 0.84441 0.16389 0.26669 1.00000
  K6 K 0.31948 0.15559 0.26669 1.00000
  K7 K 0.16389 0.31948 0.73331 1.00000
  K8 K 0.50000 0.00000 0.00000 1.00000
  K9 K 0.66667 0.33333 0.55159 1.00000
  K10 K 0.83611 0.68052 0.26669 1.00000
  K11 K 0.00000 0.00000 0.00000 1.00000
  K12 K 0.33333 0.66667 0.94414 1.00000
  K13 K 0.00000 0.50000 0.00000 1.00000
  K14 K 0.00000 0.00000 0.50000 1.00000
  K15 K 0.50000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  P1 P 0.81678 0.18412 0.74110 1.00000
  P2 P 0.81588 0.63266 0.74110 1.00000
  P3 P 0.18412 0.36734 0.25890 1.00000
  P4 P 0.18322 0.81588 0.25890 1.00000
  P5 P 0.36734 0.18322 0.74110 1.00000
  P6 P 0.63266 0.81678 0.25890 1.00000
  O1 O 0.29685 0.41689 0.40604 1.00000
  O2 O 0.90662 0.57200 0.68866 1.00000
  O3 O 0.58311 0.87995 0.40604 1.00000
  O4 O 0.87995 0.29685 0.59396 1.00000
  O5 O 0.09338 0.42800 0.31134 1.00000
  O6 O 0.21401 0.11108 0.73692 1.00000
  O7 O 0.75671 0.57856 0.92778 1.00000
  O8 O 0.33462 0.90662 0.31134 1.00000
  O9 O 0.24329 0.42144 0.07222 1.00000
  O10 O 0.88892 0.10293 0.73692 1.00000
  O11 O 0.11108 0.89707 0.26308 1.00000
  O12 O 0.42800 0.33462 0.68866 1.00000
  O13 O 0.89707 0.78599 0.73692 1.00000
  O14 O 0.41689 0.12005 0.59396 1.00000
  O15 O 0.66538 0.09338 0.68866 1.00000
  O16 O 0.12005 0.70315 0.40604 1.00000
  O17 O 0.82185 0.24329 0.92778 1.00000
  O18 O 0.70315 0.58311 0.59396 1.00000
  O19 O 0.17815 0.75671 0.07222 1.00000
  O20 O 0.78599 0.88892 0.26308 1.00000
  O21 O 0.42144 0.17815 0.92778 1.00000
  O22 O 0.10293 0.21401 0.26308 1.00000
  O23 O 0.57200 0.66538 0.31134 1.00000
  O24 O 0.57856 0.82185 0.07222 1.00000
  F1 F 0.60268 0.14486 0.29811 1.00000
  F2 F 0.54219 0.39732 0.29811 1.00000
  F3 F 0.45781 0.60268 0.70189 1.00000
  F4 F 0.14486 0.54219 0.70189 1.00000
  F5 F 0.85514 0.45781 0.29811 1.00000
  F6 F 0.39732 0.85514 0.70189 1.00000
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