KP(HO2)2

Alexandria ALEX

Alex-ID: agm005247654 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

KP(HO2)2

Alex-ID

agm005247654

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

823.51

Å³

晶胞参数 a

7.3023

晶胞参数 b

14.9567

晶胞参数 c

7.5446

α 角

90.00

β 角

92.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KP(HO2)2

8.00 · 12.5%

16.00 · 25.0%

32.00 · 50.0%

能量与稳定性

凸包上方能量

0.0019

eV/atom

形成能

-2.2298

eV/atom

校正后总能量

-405.3044

原始总能量

-382.8311

电子结构

间接带隙

5.2871

直接带隙

5.2871

费米能级态密度

0.0000

总磁矩

0.3096

μB

其他信息

原型 ID

ABC2D4_1498_spg4

分解产物

KP(HO2)2

计算时间

2024-10-05 00:36:40

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: agm005247654).

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 agm005247654
data_agm005247654
_cell_length_a     7.30233
_cell_length_b     14.95673
_cell_length_c     7.54456
_cell_angle_alpha  90.00000
_cell_angle_beta   92.00111
_cell_angle_gamma  90.00000
_cell_volume       823.50668
_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 0.34831 0.70749 0.27833 1.00000
  K2 K 0.65169 0.20749 0.72167 1.00000
  K3 K 0.21521 0.90298 0.62468 1.00000
  K4 K 0.78479 0.40298 0.37532 1.00000
  K5 K 0.35560 0.19967 0.23360 1.00000
  K6 K 0.64440 0.69967 0.76640 1.00000
  K7 K 0.06731 0.43411 0.85873 1.00000
  K8 K 0.93269 0.93411 0.14127 1.00000
  P1 P 0.13843 0.68384 0.76934 1.00000
  P2 P 0.86157 0.18384 0.23066 1.00000
  P3 P 0.40862 0.94641 0.14003 1.00000
  P4 P 0.59138 0.44641 0.85997 1.00000
  P5 P 0.17084 0.17671 0.73894 1.00000
  P6 P 0.82916 0.67671 0.26106 1.00000
  P7 P 0.28153 0.43855 0.37207 1.00000
  P8 P 0.71847 0.93855 0.62793 1.00000
  H1 H 0.34407 0.58844 0.87781 1.00000
  H2 H 0.65593 0.08844 0.12219 1.00000
  H3 H 0.98328 0.60756 0.55593 1.00000
  H4 H 0.01672 0.10756 0.44407 1.00000
  H5 H 0.56253 0.88335 0.91757 1.00000
  H6 H 0.43747 0.38335 0.08243 1.00000
  H7 H 0.29736 0.04787 0.93893 1.00000
  H8 H 0.70264 0.54787 0.06107 1.00000
  H9 H 0.01143 0.24380 0.96139 1.00000
  H10 H 0.98857 0.74380 0.03861 1.00000
  H11 H 0.23165 0.29861 0.56796 1.00000
  H12 H 0.76835 0.79861 0.43204 1.00000
  H13 H 0.42232 0.52196 0.58030 1.00000
  H14 H 0.57768 0.02196 0.41970 1.00000
  H15 H 0.06182 0.53161 0.27460 1.00000
  H16 H 0.93818 0.03161 0.72540 1.00000
  O1 O 0.25289 0.63400 0.92550 1.00000
  O2 O 0.74711 0.13400 0.07450 1.00000
  O3 O 0.00624 0.60653 0.69164 1.00000
  O4 O 0.99376 0.10653 0.30836 1.00000
  O5 O 0.26087 0.72061 0.63000 1.00000
  O6 O 0.73913 0.22061 0.37000 1.00000
  O7 O 0.02053 0.75336 0.86196 1.00000
  O8 O 0.97947 0.25336 0.13804 1.00000
  O9 O 0.54613 0.87747 0.05491 1.00000
  O10 O 0.45387 0.37747 0.94509 1.00000
  O11 O 0.27965 0.98164 0.97961 1.00000
  O12 O 0.72035 0.48164 0.02039 1.00000
  O13 O 0.51915 0.02669 0.21702 1.00000
  O14 O 0.48085 0.52669 0.78298 1.00000
  O15 O 0.29636 0.89818 0.27398 1.00000
  O16 O 0.70364 0.39818 0.72602 1.00000
  O17 O 0.03077 0.24473 0.81907 1.00000
  O18 O 0.96923 0.74473 0.18093 1.00000
  O19 O 0.27379 0.23235 0.59307 1.00000
  O20 O 0.72621 0.73235 0.40693 1.00000
  O21 O 0.06594 0.10031 0.64245 1.00000
  O22 O 0.93406 0.60031 0.35755 1.00000
  O23 O 0.30964 0.14275 0.87887 1.00000
  O24 O 0.69036 0.64275 0.12113 1.00000
  O25 O 0.38985 0.52388 0.44742 1.00000
  O26 O 0.61015 0.02388 0.55258 1.00000
  O27 O 0.14078 0.48021 0.22806 1.00000
  O28 O 0.85922 0.98021 0.77194 1.00000
  O29 O 0.41005 0.37825 0.27168 1.00000
  O30 O 0.58995 0.87825 0.72832 1.00000
  O31 O 0.18038 0.39192 0.51988 1.00000
  O32 O 0.81962 0.89192 0.48012 1.00000

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