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ZrP2N3O8F

Alexandria ALEX

Alex-ID: agm005286028 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
ZrP2N3O8F
Alex-ID
agm005286028
Elements
5
Sites
30
Space group
C2 (#5)
Crystal system
monoclinic
Volume
495.20
ų
Cell a
9.2352
Å
Cell b
9.2352
Å
Cell c
9.8169
Å
α angle
62.77
°
β angle
62.77
°
γ angle
42.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrP2N3O8F
Zr
2.00 · 6.7%
P
4.00 · 13.3%
N
6.00 · 20.0%
O
16.00 · 53.3%
F
2.00 · 6.7%

Energy & Stability

Energy above hull
0.7743
eV/atom
Formation energy
-1.5609
eV/atom
Corrected total energy
-215.4514
eV
Raw total energy
-204.2147
eV

Electronic Structure

Indirect band gap
0.4774
eV
Direct band gap
0.4774
eV
DOS at Fermi level
-0.0339
Total magnetisation
9.9873
μB

Additional Information

Prototype ID

ABC2D3E8_50_spg5

Decomposition

N2O ZrP2(O3F)2 ZrP2O7

Computed at

2023-05-14 15:13:39.764705

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: agm005286028).

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 agm005286028
data_agm005286028
_cell_length_a     9.23523
_cell_length_b     9.23523
_cell_length_c     9.81686
_cell_angle_alpha  62.77361
_cell_angle_beta   62.77361
_cell_angle_gamma  42.77045
_cell_volume       495.20061
_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
  Zr1 Zr 0.49935 0.22599 0.32033 1.00000
  Zr2 Zr 0.77401 0.50065 0.67967 1.00000
  P1 P 0.98592 0.73014 0.41904 1.00000
  P2 P 0.26986 0.01408 0.58096 1.00000
  P3 P 0.48134 0.31824 0.92332 1.00000
  P4 P 0.68176 0.51866 0.07668 1.00000
  N1 N 0.16634 0.83366 0.00000 1.00000
  N2 N 0.65889 0.91682 0.86026 1.00000
  N3 N 0.08318 0.34111 0.13974 1.00000
  N4 N 0.13212 0.92102 0.33570 1.00000
  N5 N 0.07898 0.86788 0.66430 1.00000
  N6 N 0.52376 0.47624 0.50000 1.00000
  O1 O 0.71388 0.97779 0.89049 1.00000
  O2 O 0.02221 0.28612 0.10951 1.00000
  O3 O 0.28810 0.40366 0.88827 1.00000
  O4 O 0.59634 0.71190 0.11173 1.00000
  O5 O 0.50321 0.25047 0.08987 1.00000
  O6 O 0.74953 0.49679 0.91013 1.00000
  O7 O 0.90108 0.65461 0.58342 1.00000
  O8 O 0.34539 0.09892 0.41658 1.00000
  O9 O 0.81585 0.91310 0.31675 1.00000
  O10 O 0.08690 0.18415 0.68325 1.00000
  O11 O 0.19642 0.54716 0.33464 1.00000
  O12 O 0.45284 0.80358 0.66536 1.00000
  O13 O 0.04049 0.85086 0.45225 1.00000
  O14 O 0.14914 0.95951 0.54775 1.00000
  O15 O 0.62795 0.36143 0.80243 1.00000
  O16 O 0.63857 0.37205 0.19757 1.00000
  F1 F 0.50441 0.18162 0.53297 1.00000
  F2 F 0.81838 0.49559 0.46703 1.00000
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