Navigation

HEAS Data Platform · Materials Science Database

CuP2(HO)4

Alexandria ALEX

Alex-ID: agm005258116 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CuP2(HO)4
Alex-ID
agm005258116
Elements
4
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
260.04
ų
Cell a
5.6108
Å
Cell b
6.4254
Å
Cell c
7.3046
Å
α angle
80.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuP2(HO)4
Cu
2.00 · 9.1%
P
4.00 · 18.2%
H
8.00 · 36.4%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.2375
eV/atom
Formation energy
-1.2072
eV/atom
Corrected total energy
-122.1006
eV
Raw total energy
-116.4822
eV

Electronic Structure

Indirect band gap
0.8904
eV
Direct band gap
0.9120
eV
DOS at Fermi level
-0.1274
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

AB2C4D4_65_spg14

Decomposition

CuP2 PH3O4 Cu H2O

Computed at

2023-05-08 22:17:47.613621

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: agm005258116).

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 agm005258116
data_agm005258116
_cell_length_a     5.61082
_cell_length_b     6.42544
_cell_length_c     7.30464
_cell_angle_alpha  80.91052
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.03992
_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 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  P1 P 0.93882 0.34139 0.25503 1.00000
  P2 P 0.43882 0.15861 0.74497 1.00000
  P3 P 0.06118 0.65861 0.74497 1.00000
  P4 P 0.56118 0.84139 0.25503 1.00000
  H1 H 0.95920 0.20402 0.42622 1.00000
  H2 H 0.45920 0.29598 0.57378 1.00000
  H3 H 0.04080 0.79598 0.57378 1.00000
  H4 H 0.54080 0.70402 0.42622 1.00000
  H5 H 0.06019 0.52679 0.28261 1.00000
  H6 H 0.56019 0.97321 0.71739 1.00000
  H7 H 0.93981 0.47321 0.71739 1.00000
  H8 H 0.43981 0.02679 0.28261 1.00000
  O1 O 0.67162 0.38645 0.22867 1.00000
  O2 O 0.17162 0.11355 0.77133 1.00000
  O3 O 0.32838 0.61355 0.77133 1.00000
  O4 O 0.82838 0.88645 0.22867 1.00000
  O5 O 0.08087 0.25666 0.10283 1.00000
  O6 O 0.58087 0.24334 0.89717 1.00000
  O7 O 0.91913 0.74334 0.89717 1.00000
  O8 O 0.41913 0.75666 0.10283 1.00000
Get direct link