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CuPO3

Alexandria ALEX

Alex-ID: agm002171995 · Space group: C2/m (#12)

Basic Information

Formula
CuPO3
Alex-ID
agm002171995
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.24
ų
Cell a
4.5770
Å
Cell b
4.5769
Å
Cell c
6.1640
Å
α angle
105.13
°
β angle
105.11
°
γ angle
118.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPO3
P
2.00 · 20.0%
O
6.00 · 60.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2533
eV/atom
Formation energy
-1.7466
eV/atom
Corrected total energy
-66.3544
eV
Raw total energy
-62.1406
eV

Electronic Structure

Indirect band gap
1.0095
eV
Direct band gap
1.0174
eV
DOS at Fermi level
-0.0074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_397_spg12

Decomposition

Cu(PO3)2 Cu

Computed at

2023-03-26 12:45:47.847528

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: agm002171995).

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 agm002171995
data_agm002171995
_cell_length_a     4.57702
_cell_length_b     4.57693
_cell_length_c     6.16399
_cell_angle_alpha  105.12500
_cell_angle_beta   105.10758
_cell_angle_gamma  118.75705
_cell_volume       97.24101
_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
  P1 P 0.32876 0.67132 0.00002 1.00000
  P2 P 0.67126 0.32869 0.00000 1.00000
  O1 O 0.88193 0.25762 0.82125 1.00000
  O2 O 0.74230 0.11818 0.17882 1.00000
  O3 O 0.51082 0.51088 0.18409 1.00000
  O4 O 0.48917 0.48912 0.81591 1.00000
  O5 O 0.25769 0.88181 0.82117 1.00000
  O6 O 0.11807 0.74238 0.17874 1.00000
  Cu1 Cu 0.78737 0.78763 0.55886 1.00000
  Cu2 Cu 0.21262 0.21237 0.44114 1.00000
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