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CoP2O7

Alexandria ALEX

Alex-ID: agm005237656 · Space group: P-1 (#2)

Basic Information

Formula
CoP2O7
Alex-ID
agm005237656
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.83
ų
Cell a
5.2381
Å
Cell b
6.7177
Å
Cell c
8.4668
Å
α angle
70.79
°
β angle
92.01
°
γ angle
93.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoP2O7
Co
2.00 · 10.0%
P
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-2.1135
eV/atom
Corrected total energy
-147.5712
eV
Raw total energy
-133.9912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
6.9953
Total magnetisation
10.0498
μB

Additional Information

Prototype ID

AB2C7_72_spg2

Decomposition

Co(PO3)3 Co(PO3)2 CoO8

Computed at

2023-05-08 18:12:26.268553

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: agm005237656).

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 agm005237656
data_agm005237656
_cell_length_a     5.23812
_cell_length_b     6.71774
_cell_length_c     8.46685
_cell_angle_alpha  70.79479
_cell_angle_beta   92.01344
_cell_angle_gamma  93.34114
_cell_volume       280.83454
_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
  Co1 Co 0.74177 0.78986 0.27363 1.00000
  Co2 Co 0.25823 0.21014 0.72637 1.00000
  P1 P 0.22033 0.44543 0.31703 1.00000
  P2 P 0.77967 0.55457 0.68297 1.00000
  P3 P 0.27115 0.11529 0.15989 1.00000
  P4 P 0.72885 0.88471 0.84011 1.00000
  O1 O 0.48783 0.97138 0.74081 1.00000
  O2 O 0.02958 0.98728 0.24060 1.00000
  O3 O 0.97042 0.01272 0.75940 1.00000
  O4 O 0.96935 0.55484 0.28392 1.00000
  O5 O 0.22807 0.26089 0.48027 1.00000
  O6 O 0.24634 0.35011 0.16644 1.00000
  O7 O 0.28438 0.13596 0.97730 1.00000
  O8 O 0.51217 0.02862 0.25919 1.00000
  O9 O 0.77193 0.73911 0.51973 1.00000
  O10 O 0.44950 0.60196 0.29972 1.00000
  O11 O 0.03065 0.44516 0.71608 1.00000
  O12 O 0.71562 0.86404 0.02270 1.00000
  O13 O 0.75366 0.64989 0.83356 1.00000
  O14 O 0.55050 0.39804 0.70028 1.00000
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