KSrInPHO5F2

Alexandria ALEX

Alex-ID: agm006255481 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

KSrInPHO5F2

Alex-ID

agm006255481

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

339.82

Å³

晶胞参数 a

8.1063

晶胞参数 b

5.9201

晶胞参数 c

7.3128

α 角

75.54

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

KSrInPHO5F2

2.00 · 8.3%

10.00 · 41.7%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0273

eV/atom

形成能

-2.7796

eV/atom

校正后总能量

-150.3970

原始总能量

-143.3741

电子结构

间接带隙

3.4933

直接带隙

3.5329

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCDEF2G5_1_spg11

分解产物

KInPHO5 SrF2

计算时间

2024-05-14 02:30:27.450910

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: agm006255481).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006255481
data_agm006255481
_cell_length_a     8.10625
_cell_length_b     5.92008
_cell_length_c     7.31277
_cell_angle_alpha  75.54014
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.82078
_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 0.25000 0.49866 0.51516 1.00000
  K2 K 0.75000 0.50134 0.48484 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  P1 P 0.25000 0.95923 0.12876 1.00000
  P2 P 0.75000 0.04077 0.87124 1.00000
  H1 H 0.25000 0.96060 0.74389 1.00000
  H2 H 0.75000 0.03940 0.25611 1.00000
  O1 O 0.40784 0.89614 0.25564 1.00000
  O2 O 0.59216 0.10386 0.74436 1.00000
  O3 O 0.90784 0.10386 0.74436 1.00000
  O4 O 0.09216 0.89614 0.25564 1.00000
  O5 O 0.25000 0.22122 0.02230 1.00000
  O6 O 0.75000 0.77878 0.97770 1.00000
  O7 O 0.25000 0.79359 0.99203 1.00000
  O8 O 0.75000 0.20641 0.00797 1.00000
  O9 O 0.25000 0.02047 0.60380 1.00000
  O10 O 0.75000 0.97953 0.39620 1.00000
  F1 F 0.49313 0.35663 0.33851 1.00000
  F2 F 0.50687 0.64337 0.66149 1.00000
  F3 F 0.99313 0.64337 0.66149 1.00000
  F4 F 0.00687 0.35663 0.33851 1.00000

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