KCrP2(HO4)2

Alexandria ALEX

Alex-ID: agm006318166 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KCrP2(HO4)2

Alex-ID

agm006318166

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

337.32

Å³

晶胞参数 a

6.4451

晶胞参数 b

6.4451

晶胞参数 c

8.8360

α 角

77.08

β 角

102.92

γ 角

79.00

组成

元素组成（原子分数）

组成信息

化学式

KCrP2(HO4)2

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0084

eV/atom

形成能

-2.3957

eV/atom

校正后总能量

-202.4608

原始总能量

-187.1981

电子结构

间接带隙

2.6477

直接带隙

2.6780

费米能级态密度

0.0000

总磁矩

5.9989

μB

其他信息

原型 ID

ABC2D2E8_22_spg15

分解产物

KCrP2O7 H2O

计算时间

2024-12-05 06:23:19

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: agm006318166).

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 agm006318166
data_agm006318166
_cell_length_a     6.44514
_cell_length_b     6.44514
_cell_length_c     8.83599
_cell_angle_alpha  77.08127
_cell_angle_beta   102.91873
_cell_angle_gamma  79.00187
_cell_volume       337.31577
_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 0.00000 0.50000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.86310 0.86310 0.25000 1.00000
  Cr2 Cr 0.13690 0.13690 0.75000 1.00000
  P1 P 0.87434 0.32651 0.36223 1.00000
  P2 P 0.32651 0.87434 0.13777 1.00000
  P3 P 0.12566 0.67349 0.63777 1.00000
  P4 P 0.67349 0.12566 0.86223 1.00000
  H1 H 0.70480 0.32653 0.54979 1.00000
  H2 H 0.32653 0.70480 0.95021 1.00000
  H3 H 0.29520 0.67347 0.45021 1.00000
  H4 H 0.67347 0.29520 0.04979 1.00000
  O1 O 0.90438 0.54248 0.26589 1.00000
  O2 O 0.54248 0.90438 0.23411 1.00000
  O3 O 0.09562 0.45752 0.73411 1.00000
  O4 O 0.45752 0.09562 0.76589 1.00000
  O5 O 0.82889 0.18972 0.23933 1.00000
  O6 O 0.18972 0.82889 0.26067 1.00000
  O7 O 0.17111 0.81028 0.76067 1.00000
  O8 O 0.81028 0.17111 0.73933 1.00000
  O9 O 0.07552 0.20255 0.50728 1.00000
  O10 O 0.20255 0.07552 0.99272 1.00000
  O11 O 0.92448 0.79745 0.49272 1.00000
  O12 O 0.79745 0.92448 0.00728 1.00000
  O13 O 0.66354 0.37362 0.42783 1.00000
  O14 O 0.37362 0.66354 0.07217 1.00000
  O15 O 0.33646 0.62638 0.57217 1.00000
  O16 O 0.62638 0.33646 0.92783 1.00000

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