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Cu(PO3)2

Alexandria ALEX

Alex-ID: agm005658394 · Space group: C2/c (#15)

Basic Information

Formula
Cu(PO3)2
Alex-ID
agm005658394
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
269.37
ų
Cell a
4.6965
Å
Cell b
8.0099
Å
Cell c
8.0099
Å
α angle
91.77
°
β angle
108.14
°
γ angle
108.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(PO3)2
Cu
2.00 · 11.1%
P
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-2.2176
eV/atom
Corrected total energy
-129.3750
eV
Raw total energy
-120.9475
eV

Electronic Structure

Indirect band gap
0.8365
eV
Direct band gap
0.8886
eV
DOS at Fermi level
-0.1597
Total magnetisation
1.8954
μB

Additional Information

Prototype ID

AB2C6_3050_spg15

Decomposition

Cu(PO3)2

Computed at

2023-07-09 02:55:18.287469

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658394).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005658394
data_agm005658394
_cell_length_a     4.69646
_cell_length_b     8.00986
_cell_length_c     8.00986
_cell_angle_alpha  91.76656
_cell_angle_beta   108.14092
_cell_angle_gamma  108.14091
_cell_volume       269.36772
_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 0.25000 0.78800 0.21200 1.00000
  Cu2 Cu 0.75000 0.21200 0.78800 1.00000
  P1 P 0.08443 0.35940 0.20362 1.00000
  P2 P 0.41557 0.79638 0.64060 1.00000
  P3 P 0.91557 0.64060 0.79638 1.00000
  P4 P 0.58443 0.20362 0.35940 1.00000
  O1 O 0.31681 0.28936 0.35851 1.00000
  O2 O 0.18319 0.64149 0.71064 1.00000
  O3 O 0.68319 0.71064 0.64149 1.00000
  O4 O 0.81681 0.35851 0.28936 1.00000
  O5 O 0.75745 0.19480 0.54929 1.00000
  O6 O 0.74255 0.45071 0.80520 1.00000
  O7 O 0.24255 0.80520 0.45071 1.00000
  O8 O 0.25745 0.54929 0.19480 1.00000
  O9 O 0.95642 0.22508 0.04024 1.00000
  O10 O 0.54358 0.95976 0.77492 1.00000
  O11 O 0.04358 0.77492 0.95976 1.00000
  O12 O 0.45642 0.04024 0.22508 1.00000
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