K2FeP2H3(O4F)2

Alexandria ALEX

Alex-ID: agm005237178 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2FeP2H3(O4F)2

Alex-ID

agm005237178

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

454.07

Å³

晶胞参数 a

4.8753

晶胞参数 b

8.4712

晶胞参数 c

11.0190

α 角

90.00

β 角

93.81

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2FeP2H3(O4F)2

4.00 · 11.1%

2.00 · 5.6%

4.00 · 11.1%

6.00 · 16.7%

16.00 · 44.4%

4.00 · 11.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3997

eV/atom

校正后总能量

-233.8163

原始总能量

-217.1136

电子结构

间接带隙

2.9202

直接带隙

2.9377

费米能级态密度

0.0000

总磁矩

10.0244

μB

其他信息

原型 ID

AB2C2D2E3F8_1_spg4

分解产物

K2FeP2H3(O4F)2

计算时间

2024-10-19 03:38:23

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: agm005237178).

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 agm005237178
data_agm005237178
_cell_length_a     4.87529
_cell_length_b     8.47115
_cell_length_c     11.01900
_cell_angle_alpha  90.00000
_cell_angle_beta   93.80845
_cell_angle_gamma  90.00000
_cell_volume       454.07281
_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 0.51489 0.39336 0.83129 1.00000
  K2 K 0.48511 0.89336 0.66871 1.00000
  K3 K 0.48733 0.60478 0.16750 1.00000
  K4 K 0.51267 0.10478 0.33250 1.00000
  Fe1 Fe 0.50081 0.49798 0.50000 1.00000
  Fe2 Fe 0.49919 0.99798 1.00000 1.00000
  P1 P 0.98155 0.73947 0.41604 1.00000
  P2 P 0.01845 0.23947 0.08396 1.00000
  P3 P 0.02053 0.25681 0.58298 1.00000
  P4 P 0.97947 0.75681 0.91702 1.00000
  H1 H 0.93918 0.84274 0.22974 1.00000
  H2 H 0.06082 0.34274 0.27026 1.00000
  H3 H 0.06001 0.15568 0.76996 1.00000
  H4 H 0.93999 0.65568 0.73004 1.00000
  H5 H 0.99527 0.99403 0.49918 1.00000
  H6 H 0.00473 0.49403 0.00082 1.00000
  O1 O 0.75876 0.61390 0.39391 1.00000
  O2 O 0.24124 0.11390 0.10609 1.00000
  O3 O 0.24197 0.38385 0.60516 1.00000
  O4 O 0.75803 0.88385 0.89484 1.00000
  O5 O 0.08460 0.79255 0.28673 1.00000
  O6 O 0.91540 0.29255 0.21327 1.00000
  O7 O 0.91580 0.20654 0.71297 1.00000
  O8 O 0.08420 0.70654 0.78703 1.00000
  O9 O 0.24133 0.68790 0.49033 1.00000
  O10 O 0.75867 0.18790 0.00967 1.00000
  O11 O 0.76049 0.30983 0.50881 1.00000
  O12 O 0.23951 0.80983 0.99119 1.00000
  O13 O 0.85095 0.88754 0.47470 1.00000
  O14 O 0.14905 0.38754 0.02530 1.00000
  O15 O 0.14831 0.10868 0.52541 1.00000
  O16 O 0.85169 0.60868 0.97459 1.00000
  F1 F 0.32271 0.40847 0.34819 1.00000
  F2 F 0.67729 0.90847 0.15181 1.00000
  F3 F 0.67770 0.58978 0.65079 1.00000
  F4 F 0.32230 0.08978 0.84921 1.00000

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