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CoPNO10

Alexandria ALEX

Alex-ID: agm005227967 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
CoPNO10
Alex-ID
agm005227967
Elements
4
Sites
26
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
448.39
ų
Cell a
4.8027
Å
Cell b
8.2918
Å
Cell c
11.2596
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
0.4478
eV/atom
Formation energy
-0.8408
eV/atom
Corrected total energy
-161.9961
eV
Raw total energy
-144.2023
eV

Electronic Structure

Indirect band gap
0.5434
eV
Direct band gap
0.5447
eV
DOS at Fermi level
-0.5221
Total magnetisation
6.1040
μB

Additional Information

Prototype ID

ABCD10_14_spg31

Decomposition

CoPO4 Co(PO3)2 NO4 CoO8

Computed at

2023-05-10 21:33:49.750800

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: agm005227967).

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 agm005227967
data_agm005227967
_cell_length_a     4.80273
_cell_length_b     8.29176
_cell_length_c     11.25957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.39047
_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 0.50000 0.35442 0.88390 1.00000
  Co2 Co 0.00000 0.64558 0.38390 1.00000
  P1 P 0.50000 0.22493 0.48805 1.00000
  P2 P 0.00000 0.77507 0.98805 1.00000
  N1 N 0.50000 0.18778 0.24360 1.00000
  N2 N 0.00000 0.81222 0.74360 1.00000
  O1 O 0.50000 0.44067 0.75517 1.00000
  O2 O 0.00000 0.55933 0.25517 1.00000
  O3 O 0.50000 0.89413 0.01203 1.00000
  O4 O 0.00000 0.10587 0.51203 1.00000
  O5 O 0.76889 0.79540 0.71021 1.00000
  O6 O 0.23111 0.79540 0.71021 1.00000
  O7 O 0.73111 0.20460 0.21021 1.00000
  O8 O 0.26889 0.20460 0.21021 1.00000
  O9 O 0.77418 0.26176 0.92694 1.00000
  O10 O 0.22582 0.26176 0.92694 1.00000
  O11 O 0.72582 0.73824 0.42694 1.00000
  O12 O 0.27418 0.73824 0.42694 1.00000
  O13 O 0.50000 0.09871 0.38369 1.00000
  O14 O 0.00000 0.90129 0.88369 1.00000
  O15 O 0.50000 0.39719 0.45520 1.00000
  O16 O 0.00000 0.60281 0.95520 1.00000
  O17 O 0.74581 0.83416 0.07973 1.00000
  O18 O 0.25419 0.83416 0.07973 1.00000
  O19 O 0.75419 0.16584 0.57973 1.00000
  O20 O 0.24581 0.16584 0.57973 1.00000
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