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HEAS Data Platform · Materials Science Database

CoP3NO9

Alexandria ALEX

Alex-ID: agm006228946 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
CoP3NO9
Alex-ID
agm006228946
Elements
4
Sites
56
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
784.02
ų
Cell a
5.0728
Å
Cell b
11.8801
Å
Cell c
13.0095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoP3NO9
Co
4.00 · 7.1%
P
12.00 · 21.4%
N
4.00 · 7.1%
O
36.00 · 64.3%

Energy & Stability

Energy above hull
0.3890
eV/atom
Formation energy
-1.8227
eV/atom
Corrected total energy
-405.7899
eV
Raw total energy
-373.0115
eV

Electronic Structure

Indirect band gap
0.8295
eV
Direct band gap
0.8533
eV
DOS at Fermi level
-0.5992
Total magnetisation
20.0274
μB

Additional Information

Prototype ID

ABC3D9_20_spg14

Decomposition

CoP4O11 Co(PO3)2 N2O

Computed at

2024-10-31 11:02:43

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: agm006228946).

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 agm006228946
data_agm006228946
_cell_length_a     5.07280
_cell_length_b     11.88010
_cell_length_c     13.00951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       784.02345
_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 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Co4 Co 0.00000 0.00000 0.00000 1.00000
  P1 P 0.77634 0.25000 0.50000 1.00000
  P2 P 0.22366 0.75000 0.00000 1.00000
  P3 P 0.22366 0.75000 0.50000 1.00000
  P4 P 0.77634 0.25000 0.00000 1.00000
  P5 P 0.51448 0.08473 0.63348 1.00000
  P6 P 0.48552 0.91527 0.13348 1.00000
  P7 P 0.51448 0.41527 0.36652 1.00000
  P8 P 0.48552 0.58473 0.86652 1.00000
  P9 P 0.48552 0.91527 0.36652 1.00000
  P10 P 0.51448 0.08473 0.86652 1.00000
  P11 P 0.48552 0.58473 0.63348 1.00000
  P12 P 0.51448 0.41527 0.13348 1.00000
  N1 N 0.13257 0.30449 0.75000 1.00000
  N2 N 0.86743 0.69551 0.25000 1.00000
  N3 N 0.13257 0.19551 0.25000 1.00000
  N4 N 0.86743 0.80449 0.75000 1.00000
  O1 O 0.58030 0.20855 0.58840 1.00000
  O2 O 0.41970 0.79145 0.08840 1.00000
  O3 O 0.58030 0.29145 0.41160 1.00000
  O4 O 0.41970 0.70855 0.91160 1.00000
  O5 O 0.41970 0.79145 0.41160 1.00000
  O6 O 0.58030 0.20855 0.91160 1.00000
  O7 O 0.41970 0.70855 0.58840 1.00000
  O8 O 0.58030 0.29145 0.08840 1.00000
  O9 O 0.93344 0.34757 0.54214 1.00000
  O10 O 0.06656 0.65243 0.04214 1.00000
  O11 O 0.93344 0.15243 0.45786 1.00000
  O12 O 0.06656 0.84757 0.95786 1.00000
  O13 O 0.06656 0.65243 0.45786 1.00000
  O14 O 0.93344 0.34757 0.95786 1.00000
  O15 O 0.06656 0.84757 0.54214 1.00000
  O16 O 0.93344 0.15243 0.04214 1.00000
  O17 O 0.22642 0.06124 0.62603 1.00000
  O18 O 0.77358 0.93876 0.12603 1.00000
  O19 O 0.22642 0.43876 0.37397 1.00000
  O20 O 0.77358 0.56124 0.87397 1.00000
  O21 O 0.77358 0.93876 0.37397 1.00000
  O22 O 0.22642 0.06124 0.87397 1.00000
  O23 O 0.77358 0.56124 0.62603 1.00000
  O24 O 0.22642 0.43876 0.12603 1.00000
  O25 O 0.69677 0.99730 0.58611 1.00000
  O26 O 0.30323 0.00270 0.08611 1.00000
  O27 O 0.69677 0.50270 0.41389 1.00000
  O28 O 0.30323 0.49730 0.91389 1.00000
  O29 O 0.30323 0.00270 0.41389 1.00000
  O30 O 0.69677 0.99730 0.91389 1.00000
  O31 O 0.30323 0.49730 0.58611 1.00000
  O32 O 0.69677 0.50270 0.08611 1.00000
  O33 O 0.60381 0.10407 0.75000 1.00000
  O34 O 0.39619 0.89593 0.25000 1.00000
  O35 O 0.60381 0.39593 0.25000 1.00000
  O36 O 0.39619 0.60407 0.75000 1.00000
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