Navigation

HEAS Data Platform · Materials Science Database

CoPNO10

Alexandria ALEX

Alex-ID: agm005284398 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
CoPNO10
Alex-ID
agm005284398
Elements
4
Sites
26
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
365.01
ų
Cell a
5.0458
Å
Cell b
6.1963
Å
Cell c
11.6747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPNO10
Co
2.00 · 7.7%
P
2.00 · 7.7%
N
2.00 · 7.7%
O
20.00 · 76.9%

Energy & Stability

Energy above hull
0.3430
eV/atom
Formation energy
-0.9456
eV/atom
Corrected total energy
-164.7221
eV
Raw total energy
-146.9283
eV

Electronic Structure

Indirect band gap
0.7046
eV
Direct band gap
0.7707
eV
DOS at Fermi level
-0.3720
Total magnetisation
6.0601
μB

Additional Information

Prototype ID

ABCD10_7_spg31

Decomposition

CoPO4 Co(PO3)2 NO4 CoO8

Computed at

2023-05-10 19:10:44.776913

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: agm005284398).

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 agm005284398
data_agm005284398
_cell_length_a     5.04576
_cell_length_b     6.19627
_cell_length_c     11.67467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.00721
_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 0.67034 0.50000 0.76752 1.00000
  Co2 Co 0.32966 0.00000 0.26752 1.00000
  P1 P 0.15444 0.50000 0.57634 1.00000
  P2 P 0.84556 0.00000 0.07634 1.00000
  N1 N 0.79087 0.50000 0.15797 1.00000
  N2 N 0.20913 0.00000 0.65797 1.00000
  O1 O 0.54969 0.89567 0.39418 1.00000
  O2 O 0.45031 0.60433 0.89418 1.00000
  O3 O 0.45031 0.39567 0.89418 1.00000
  O4 O 0.54969 0.10433 0.39418 1.00000
  O5 O 0.23003 0.76666 0.17723 1.00000
  O6 O 0.76997 0.73334 0.67723 1.00000
  O7 O 0.76997 0.26666 0.67723 1.00000
  O8 O 0.23003 0.23334 0.17723 1.00000
  O9 O 0.26628 0.50000 0.46008 1.00000
  O10 O 0.73372 0.00000 0.96008 1.00000
  O11 O 0.91462 0.50000 0.23837 1.00000
  O12 O 0.08538 0.00000 0.73837 1.00000
  O13 O 0.06285 0.79351 0.07980 1.00000
  O14 O 0.93715 0.70649 0.57980 1.00000
  O15 O 0.93715 0.29351 0.57980 1.00000
  O16 O 0.06285 0.20649 0.07980 1.00000
  O17 O 0.31072 0.50000 0.68624 1.00000
  O18 O 0.68928 0.00000 0.18624 1.00000
  O19 O 0.92634 0.50000 0.85067 1.00000
  O20 O 0.07366 0.00000 0.35067 1.00000
Get direct link