Navigation

HEAS Data Platform · Materials Science Database

CaP3NO9

Alexandria ALEX

Alex-ID: agm005290872 · Space group: P-6c2 (#188)

Alexandria Database API

Basic Information

Formula
CaP3NO9
Alex-ID
agm005290872
Elements
4
Sites
28
Space group
P-6c2 (#188)
Crystal system
hexagonal
Volume
499.59
ų
Cell a
7.2680
Å
Cell b
7.2680
Å
Cell c
10.9209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaP3NO9
Ca
2.00 · 7.1%
P
6.00 · 21.4%
N
2.00 · 7.1%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.4286
eV/atom
Formation energy
-2.1708
eV/atom
Corrected total energy
-202.3987
eV
Raw total energy
-189.7575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8574
Total magnetisation
8.1335
μB

Additional Information

Prototype ID

ABC3D9_1_spg188

Decomposition

Ca2P6O17 N2O

Computed at

2023-05-11 20:28:11.509758

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: agm005290872).

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 agm005290872
data_agm005290872
_cell_length_a     7.26798
_cell_length_b     7.26798
_cell_length_c     10.92091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       499.59421
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  P1 P 0.74773 0.14641 0.25000 1.00000
  P2 P 0.85359 0.60132 0.25000 1.00000
  P3 P 0.74773 0.60132 0.75000 1.00000
  P4 P 0.39868 0.25227 0.25000 1.00000
  P5 P 0.85359 0.25227 0.75000 1.00000
  P6 P 0.39868 0.14641 0.75000 1.00000
  N1 N 0.33333 0.66667 0.00000 1.00000
  N2 N 0.33333 0.66667 0.50000 1.00000
  O1 O 0.27777 0.21603 0.13311 1.00000
  O2 O 0.78397 0.06174 0.13311 1.00000
  O3 O 0.27777 0.21603 0.36689 1.00000
  O4 O 0.27777 0.06174 0.63311 1.00000
  O5 O 0.93826 0.72223 0.13311 1.00000
  O6 O 0.78397 0.06174 0.36689 1.00000
  O7 O 0.78397 0.72223 0.63311 1.00000
  O8 O 0.27777 0.06174 0.86689 1.00000
  O9 O 0.93826 0.72223 0.36689 1.00000
  O10 O 0.78397 0.72223 0.86689 1.00000
  O11 O 0.93826 0.21603 0.63311 1.00000
  O12 O 0.93826 0.21603 0.86689 1.00000
  O13 O 0.50949 0.10738 0.25000 1.00000
  O14 O 0.89262 0.40211 0.25000 1.00000
  O15 O 0.50949 0.40211 0.75000 1.00000
  O16 O 0.59789 0.49051 0.25000 1.00000
  O17 O 0.89262 0.49051 0.75000 1.00000
  O18 O 0.59789 0.10738 0.75000 1.00000
Get direct link