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KCaPHO4

Alexandria ALEX

Alex-ID: agm005271283 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
KCaPHO4
Alex-ID
agm005271283
元素数
5
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
247.32
ų
晶胞参数 a
5.5863
Å
晶胞参数 b
5.5863
Å
晶胞参数 c
8.0200
Å
α 角
86.15
°
β 角
86.15
°
γ 角
96.65
°

组成

元素组成（原子分数）
组成信息
化学式
KCaPHO4
K
2.00 · 12.5%
Ca
2.00 · 12.5%
P
2.00 · 12.5%
H
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2860
eV/atom
形成能
-2.3894
eV/atom
校正后总能量
-101.4045
eV
原始总能量
-95.7862
eV

电子结构

间接带隙
2.4290
eV
直接带隙
2.4317
eV
费米能级态密度
0.0000
总磁矩
2.0294
μB

其他信息

原型 ID

ABCDE4_31_spg12

分解产物

Ca5P3HO13 K3PO4 KPH6 KH7 K3CaP2HO8

计算时间

2023-05-07 03:30:11.434585

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: agm005271283).

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 agm005271283
data_agm005271283
_cell_length_a     5.58634
_cell_length_b     5.58634
_cell_length_c     8.01996
_cell_angle_alpha  86.14545
_cell_angle_beta   86.14545
_cell_angle_gamma  96.65273
_cell_volume       247.32113
_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 0.23405 0.76595 0.50000 1.00000
  K2 K 0.76595 0.23405 0.50000 1.00000
  Ca1 Ca 0.21749 0.78251 0.00000 1.00000
  Ca2 Ca 0.78251 0.21749 0.00000 1.00000
  P1 P 0.23257 0.23257 0.75918 1.00000
  P2 P 0.76743 0.76743 0.24082 1.00000
  H1 H 0.66778 0.66778 0.79487 1.00000
  H2 H 0.33222 0.33222 0.20513 1.00000
  O1 O 0.02196 0.02196 0.80982 1.00000
  O2 O 0.97804 0.97804 0.19018 1.00000
  O3 O 0.27343 0.27343 0.56831 1.00000
  O4 O 0.72657 0.72657 0.43169 1.00000
  O5 O 0.45900 0.14982 0.84104 1.00000
  O6 O 0.54100 0.85018 0.15896 1.00000
  O7 O 0.85018 0.54100 0.15896 1.00000
  O8 O 0.14982 0.45900 0.84104 1.00000
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