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Zn(PO3)2

Alexandria ALEX

Alex-ID: agm005676853 · Space group: C2/c (#15)

Basic Information

Formula
Zn(PO3)2
Alex-ID
agm005676853
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
250.88
ų
Cell a
4.7848
Å
Cell b
7.6187
Å
Cell c
7.6187
Å
α angle
90.50
°
β angle
107.58
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(PO3)2
Zn
2.00 · 11.1%
P
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-2.4830
eV/atom
Corrected total energy
-128.3875
eV
Raw total energy
-119.9600
eV

Electronic Structure

Indirect band gap
4.7473
eV
Direct band gap
4.7473
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_830_spg15

Decomposition

Zn(PO3)2

Computed at

2023-07-09 02:03:27.242000

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: agm005676853).

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 agm005676853
data_agm005676853
_cell_length_a     4.78481
_cell_length_b     7.61874
_cell_length_c     7.61874
_cell_angle_alpha  90.50345
_cell_angle_beta   107.57667
_cell_angle_gamma  107.57667
_cell_volume       250.87556
_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 0.25000 0.79621 0.20379 1.00000
  Zn2 Zn 0.75000 0.20379 0.79621 1.00000
  P1 P 0.21058 0.36597 0.19910 1.00000
  P2 P 0.28942 0.80090 0.63403 1.00000
  P3 P 0.78942 0.63403 0.80090 1.00000
  P4 P 0.71058 0.19910 0.36597 1.00000
  O1 O 0.45295 0.29764 0.35706 1.00000
  O2 O 0.04705 0.64294 0.70236 1.00000
  O3 O 0.54705 0.70236 0.64294 1.00000
  O4 O 0.95295 0.35706 0.29764 1.00000
  O5 O 0.85480 0.18341 0.56697 1.00000
  O6 O 0.64520 0.43303 0.81659 1.00000
  O7 O 0.14520 0.81659 0.43303 1.00000
  O8 O 0.35480 0.56697 0.18341 1.00000
  O9 O 0.08547 0.22948 0.02876 1.00000
  O10 O 0.41453 0.97124 0.77052 1.00000
  O11 O 0.91453 0.77052 0.97124 1.00000
  O12 O 0.58547 0.02876 0.22948 1.00000
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