导航

HEAS Data Platform · 材料科学计算数据库

KCu(PO3)3

Alexandria ALEX

Alex-ID: agm018429322 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式
KCu(PO3)3
Alex-ID
agm018429322
元素数
4
位点数
14
空间群
R3 (#146)
晶系
trigonal
体积
214.89
ų
晶胞参数 a
6.3770
Å
晶胞参数 b
6.3770
Å
晶胞参数 c
6.3770
Å
α 角
107.18
°
β 角
107.18
°
γ 角
107.18
°

组成

元素组成（原子分数）
组成信息
化学式
KCu(PO3)3
K
1.00 · 7.1%
Cu
1.00 · 7.1%
P
3.00 · 21.4%
O
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-2.3966
eV/atom
校正后总能量
-99.6686
eV
原始总能量
-93.3480
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.5085
总磁矩
1.0000
μB

其他信息

原型 ID

ABC3D9_49_spg155

分解产物

KCu(PO3)3

计算时间

2025-01-01 01:43:59

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: agm018429322).

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 agm018429322
data_agm018429322
_cell_length_a     6.37698
_cell_length_b     6.37698
_cell_length_c     6.37698
_cell_angle_alpha  107.18105
_cell_angle_beta   107.18105
_cell_angle_gamma  107.18105
_cell_volume       214.89351
_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 0.49253 0.49253 0.49253 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  P1 P 0.89844 0.03207 0.47934 1.00000
  P2 P 0.47934 0.89844 0.03207 1.00000
  P3 P 0.03207 0.47934 0.89844 1.00000
  O1 O 0.09775 0.36678 0.06972 1.00000
  O2 O 0.36678 0.06972 0.09775 1.00000
  O3 O 0.06972 0.09775 0.36678 1.00000
  O4 O 0.87405 0.27619 0.62350 1.00000
  O5 O 0.62350 0.87405 0.27619 1.00000
  O6 O 0.27619 0.62350 0.87405 1.00000
  O7 O 0.93984 0.90011 0.63638 1.00000
  O8 O 0.63638 0.93984 0.90011 1.00000
  O9 O 0.90011 0.63638 0.93984 1.00000
获取直接链接