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CuPO4F

Alexandria ALEX

Alex-ID: agm005277285 · 空间群: P-1 (#2)

基础信息

化学式
CuPO4F
Alex-ID
agm005277285
元素数
4
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
166.42
ų
晶胞参数 a
5.0811
Å
晶胞参数 b
5.1445
Å
晶胞参数 c
7.1633
Å
α 角
108.40
°
β 角
106.17
°
γ 角
96.54
°

组成

元素组成(原子分数)
组成信息
化学式
CuPO4F
Cu
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1777
eV/atom
形成能
-1.7238
eV/atom
校正后总能量
-85.7800
eV
原始总能量
-80.1616
eV

电子结构

间接带隙
0.0934
eV
直接带隙
0.1285
eV
费米能级态密度
2.0243
总磁矩
-0.0244
μB

其他信息

原型 ID

ABCD4_71_spg2

分解产物

CuPO4 Cu(OF)2 POF3 CuO5

计算时间

2023-05-06 18:58:29.254633

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: agm005277285).

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 agm005277285
data_agm005277285
_cell_length_a     5.08111
_cell_length_b     5.14450
_cell_length_c     7.16335
_cell_angle_alpha  108.40088
_cell_angle_beta   106.16525
_cell_angle_gamma  96.53580
_cell_volume       166.41770
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  P1 P 0.44341 0.11192 0.76012 1.00000
  P2 P 0.55659 0.88808 0.23988 1.00000
  O1 O 0.23308 0.79436 0.12696 1.00000
  O2 O 0.69244 0.84181 0.06595 1.00000
  O3 O 0.66451 0.18045 0.41436 1.00000
  O4 O 0.64299 0.65810 0.32815 1.00000
  O5 O 0.30756 0.15819 0.93405 1.00000
  O6 O 0.33549 0.81955 0.58564 1.00000
  O7 O 0.35701 0.34190 0.67185 1.00000
  O8 O 0.76692 0.20564 0.87304 1.00000
  F1 F 0.14914 0.30970 0.27096 1.00000
  F2 F 0.85086 0.69030 0.72904 1.00000
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