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K2PmVO4

Alexandria ALEX

Alex-ID: agm004765366 · 空间群: I-4 (#82)

基础信息

化学式
K2PmVO4
Alex-ID
agm004765366
元素数
4
位点数
8
空间群
I-4 (#82)
晶系
tetragonal
体积
141.72
ų
晶胞参数 a
5.7369
Å
晶胞参数 b
5.7369
Å
晶胞参数 c
5.7369
Å
α 角
98.87
°
β 角
115.02
°
γ 角
115.02
°

组成

元素组成(原子分数)
组成信息
化学式
K2PmVO4
K
2.00 · 25.0%
Pm
1.00 · 12.5%
V
1.00 · 12.5%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2201
eV/atom
形成能
-2.4175
eV/atom
校正后总能量
-55.2467
eV
原始总能量
-50.7555
eV

电子结构

间接带隙
1.5938
eV
直接带隙
1.6605
eV
费米能级态密度
0.0000
总磁矩
0.0437
μB

其他信息

原型 ID

ABC2D4_415_spg82

分解产物

KPmO2 K3VO4 Pm2O3 V

计算时间

2022-07-18 20:31:13.969767

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: agm004765366).

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 agm004765366
data_agm004765366
_cell_length_a     5.73686
_cell_length_b     5.73686
_cell_length_c     5.73686
_cell_angle_alpha  98.86935
_cell_angle_beta   115.01839
_cell_angle_gamma  115.01839
_cell_volume       141.71649
_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 0.50000 0.75000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.25000 0.75000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  O1 O 0.59250 0.31506 0.41322 1.00000
  O2 O 0.09816 0.27744 0.68494 1.00000
  O3 O 0.90184 0.58678 0.17928 1.00000
  O4 O 0.40750 0.82072 0.72256 1.00000
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