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Cu2PO

Alexandria ALEX

Alex-ID: agm002870575 · Space group: I-42d (#122)

Basic Information

Formula
Cu2PO
Alex-ID
agm002870575
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
109.94
ų
Cell a
5.2256
Å
Cell b
5.2256
Å
Cell c
5.4647
Å
α angle
61.44
°
β angle
61.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2PO
P
2.00 · 25.0%
O
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5876
eV/atom
Formation energy
-0.2870
eV/atom
Corrected total energy
-39.6720
eV
Raw total energy
-38.2674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
1.6352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_784_spg122

Decomposition

CuP2 Cu P2O5

Computed at

2017-01-19 00:13:23

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: agm002870575).

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 agm002870575
data_agm002870575
_cell_length_a     5.22563
_cell_length_b     5.22563
_cell_length_c     5.46466
_cell_angle_alpha  61.43666
_cell_angle_beta   61.43666
_cell_angle_gamma  90.00000
_cell_volume       109.93950
_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 0.00000 0.00000 0.00000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.58335 0.12500 0.25000 1.00000
  Cu2 Cu 0.16665 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.41665 0.75000 1.00000
  Cu4 Cu 0.87500 0.83335 0.75000 1.00000
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