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HEAS Data Platform · Materials Science Database

Co2P3H11N2O9

Alexandria ALEX

Alex-ID: agm005258365 · Space group: P31c (#159)

Alexandria Database API

Basic Information

Formula
Co2P3H11N2O9
Alex-ID
agm005258365
Elements
5
Sites
54
Space group
P31c (#159)
Crystal system
trigonal
Volume
488.08
ų
Cell a
5.4297
Å
Cell b
5.4297
Å
Cell c
19.1167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2P3H11N2O9
Co
4.00 · 7.4%
P
6.00 · 11.1%
H
22.00 · 40.7%
N
4.00 · 7.4%
O
18.00 · 33.3%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-1.4395
eV/atom
Corrected total energy
-331.0210
eV
Raw total energy
-310.8838
eV

Electronic Structure

Indirect band gap
2.3060
eV
Direct band gap
2.4785
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A2B2C3D9E11_0_spg159

Decomposition

PH9(NO2)2 PH6NO4 Co3(PO4)2 PH4NO3 Co2P

Computed at

2023-05-30 02:56:05.095269

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: agm005258365).

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 agm005258365
data_agm005258365
_cell_length_a     5.42967
_cell_length_b     5.42967
_cell_length_c     19.11671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       488.07936
_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 0.66667 0.33333 0.16780 1.00000
  Co2 Co 0.33333 0.66667 0.66780 1.00000
  Co3 Co 0.33333 0.66667 0.82499 1.00000
  Co4 Co 0.66667 0.33333 0.32499 1.00000
  P1 P 0.00000 0.00000 0.12813 1.00000
  P2 P 0.00000 0.00000 0.62813 1.00000
  P3 P 0.00000 0.00000 0.86682 1.00000
  P4 P 0.00000 0.00000 0.36682 1.00000
  P5 P 0.33333 0.66667 0.26483 1.00000
  P6 P 0.66667 0.33333 0.76483 1.00000
  H1 H 0.15602 0.67328 0.06047 1.00000
  H2 H 0.32672 0.48274 0.06047 1.00000
  H3 H 0.51726 0.84398 0.06047 1.00000
  H4 H 0.67328 0.15602 0.56047 1.00000
  H5 H 0.84398 0.51726 0.56047 1.00000
  H6 H 0.48274 0.32672 0.56047 1.00000
  H7 H 0.84298 0.32623 0.94164 1.00000
  H8 H 0.67377 0.51675 0.94164 1.00000
  H9 H 0.48325 0.15702 0.94164 1.00000
  H10 H 0.32623 0.84298 0.44164 1.00000
  H11 H 0.15702 0.48325 0.44164 1.00000
  H12 H 0.51675 0.67377 0.44164 1.00000
  H13 H 0.33333 0.66667 0.98712 1.00000
  H14 H 0.66667 0.33333 0.48712 1.00000
  H15 H 0.66667 0.33333 0.01518 1.00000
  H16 H 0.33333 0.66667 0.51518 1.00000
  H17 H 0.00000 0.00000 0.20131 1.00000
  H18 H 0.00000 0.00000 0.70131 1.00000
  H19 H 0.00000 0.00000 0.79344 1.00000
  H20 H 0.00000 0.00000 0.29344 1.00000
  H21 H 0.66667 0.33333 0.83778 1.00000
  H22 H 0.33333 0.66667 0.33778 1.00000
  N1 N 0.33333 0.66667 0.04078 1.00000
  N2 N 0.66667 0.33333 0.54078 1.00000
  N3 N 0.66667 0.33333 0.96144 1.00000
  N4 N 0.33333 0.66667 0.46144 1.00000
  O1 O 0.49161 0.98570 0.24475 1.00000
  O2 O 0.01430 0.50591 0.24475 1.00000
  O3 O 0.49409 0.50839 0.24475 1.00000
  O4 O 0.98570 0.49161 0.74475 1.00000
  O5 O 0.50839 0.49409 0.74475 1.00000
  O6 O 0.50591 0.01430 0.74475 1.00000
  O7 O 0.31021 0.19331 0.10344 1.00000
  O8 O 0.80669 0.11690 0.10344 1.00000
  O9 O 0.88310 0.68979 0.10344 1.00000
  O10 O 0.19331 0.31021 0.60344 1.00000
  O11 O 0.68979 0.88310 0.60344 1.00000
  O12 O 0.11690 0.80669 0.60344 1.00000
  O13 O 0.68904 0.80510 0.89080 1.00000
  O14 O 0.19490 0.88394 0.89080 1.00000
  O15 O 0.11606 0.31096 0.89080 1.00000
  O16 O 0.80510 0.68904 0.39080 1.00000
  O17 O 0.31096 0.11606 0.39080 1.00000
  O18 O 0.88394 0.19490 0.39080 1.00000
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