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KNp(PO4)2

Alexandria ALEX

Alex-ID: agm004875325 · 空间群: C2/m (#12)

基础信息

化学式
KNp(PO4)2
Alex-ID
agm004875325
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
206.60
ų
晶胞参数 a
5.2472
Å
晶胞参数 b
5.2472
Å
晶胞参数 c
8.3703
Å
α 角
88.67
°
β 角
88.67
°
γ 角
63.74
°

组成

元素组成(原子分数)
组成信息
化学式
KNp(PO4)2
K
1.00 · 8.3%
Np
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0247
eV/atom
形成能
-2.9198
eV/atom
校正后总能量
-99.5659
eV
原始总能量
-93.9476
eV

电子结构

间接带隙
0.0587
eV
直接带隙
0.0717
eV
费米能级态密度
5.1999
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D8_34_spg12

分解产物

KPO3 Np2(PO4)3 K2NpP2O9

计算时间

2023-01-05 06:00:07.135107

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: agm004875325).

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 agm004875325
data_agm004875325
_cell_length_a     5.24718
_cell_length_b     5.24718
_cell_length_c     8.37026
_cell_angle_alpha  88.67128
_cell_angle_beta   88.67128
_cell_angle_gamma  63.74245
_cell_volume       206.60086
_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 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  P1 P 0.64574 0.64574 0.21807 1.00000
  P2 P 0.35426 0.35426 0.78193 1.00000
  O1 O 0.67981 0.22513 0.82130 1.00000
  O2 O 0.77655 0.77655 0.08477 1.00000
  O3 O 0.70051 0.70051 0.38457 1.00000
  O4 O 0.29949 0.29949 0.61543 1.00000
  O5 O 0.22345 0.22345 0.91523 1.00000
  O6 O 0.22513 0.67981 0.82130 1.00000
  O7 O 0.77487 0.32019 0.17870 1.00000
  O8 O 0.32019 0.77487 0.17870 1.00000
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