Zn(PO3)3

Alexandria ALEX

Alex-ID: agm005997420 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Zn(PO3)3

Alex-ID

agm005997420

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

344.55

Å³

Cell a

6.6584

Cell b

7.5345

Cell c

8.3953

α angle

74.34

β angle

66.64

γ angle

63.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0558

eV/atom

Formation energy

-2.3326

eV/atom

Corrected total energy

-184.9111

Raw total energy

-172.2698

Electronic Structure

Indirect band gap

0.0017

Direct band gap

0.0297

DOS at Fermi level

10.7139

Total magnetisation

2.1464

μB

Additional Information

Prototype ID

AB3C9_164_spg9

Decomposition

ZnP4O11 Zn(PO3)2 O2

Computed at

2023-08-10 06:54:32.925614

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: agm005997420).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005997420
data_agm005997420
_cell_length_a     6.65836
_cell_length_b     7.53452
_cell_length_c     8.39527
_cell_angle_alpha  74.34356
_cell_angle_beta   66.63706
_cell_angle_gamma  63.77758
_cell_volume       344.55004
_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
  Zn1 Zn 0.01943 0.49749 0.99790 1.00000
  Zn2 Zn 0.48518 0.99749 0.49790 1.00000
  P1 P 0.80733 0.54328 0.67105 1.00000
  P2 P 0.97835 0.04328 0.17105 1.00000
  P3 P 0.00859 0.95293 0.82701 1.00000
  P4 P 0.21147 0.45293 0.32701 1.00000
  P5 P 0.57810 0.25194 0.72941 1.00000
  P6 P 0.44055 0.75194 0.22941 1.00000
  O1 O 0.33363 0.23125 0.33261 1.00000
  O2 O 0.10251 0.73125 0.83261 1.00000
  O3 O 0.38229 0.33013 0.89181 1.00000
  O4 O 0.39578 0.83013 0.39181 1.00000
  O5 O 0.17106 0.05619 0.70564 1.00000
  O6 O 0.06711 0.55619 0.20564 1.00000
  O7 O 0.67856 0.71937 0.09274 1.00000
  O8 O 0.50933 0.21937 0.59274 1.00000
  O9 O 0.83294 0.96533 0.34159 1.00000
  O10 O 0.86015 0.46533 0.84159 1.00000
  O11 O 0.63384 0.75283 0.65725 1.00000
  O12 O 0.95607 0.25283 0.15725 1.00000
  O13 O 0.40621 0.54445 0.28236 1.00000
  O14 O 0.76698 0.04445 0.78236 1.00000
  O15 O 0.72742 0.39252 0.62999 1.00000
  O16 O 0.25007 0.89252 0.12999 1.00000
  O17 O 0.90919 0.01979 0.01849 1.00000
  O18 O 0.05254 0.51979 0.51849 1.00000

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