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Zn2P2O7

Alexandria ALEX

Alex-ID: agm003208317 · Space group: C2/m (#12)

Basic Information

Formula
Zn2P2O7
Alex-ID
agm003208317
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.28
ų
Cell a
5.3586
Å
Cell b
5.3586
Å
Cell c
4.5666
Å
α angle
80.62
°
β angle
80.62
°
γ angle
103.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2P2O7
Zn
2.00 · 18.2%
P
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-2.3983
eV/atom
Corrected total energy
-74.4644
eV
Raw total energy
-69.5484
eV

Electronic Structure

Indirect band gap
3.6964
eV
Direct band gap
4.1301
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_6_spg12

Decomposition

Zn2P2O7

Computed at

2021-12-04 01:36:35.239814

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: agm003208317).

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 agm003208317
data_agm003208317
_cell_length_a     5.35856
_cell_length_b     5.35856
_cell_length_c     4.56664
_cell_angle_alpha  80.62468
_cell_angle_beta   80.62468
_cell_angle_gamma  103.05288
_cell_volume       123.28275
_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 0.69039 0.30961 0.50000 1.00000
  Zn2 Zn 0.30961 0.69039 0.50000 1.00000
  P1 P 0.78643 0.78643 0.90686 1.00000
  P2 P 0.21357 0.21357 0.09314 1.00000
  O1 O 0.93177 0.62752 0.72322 1.00000
  O2 O 0.37248 0.06823 0.27678 1.00000
  O3 O 0.06823 0.37248 0.27678 1.00000
  O4 O 0.62752 0.93177 0.72322 1.00000
  O5 O 0.38095 0.38095 0.78739 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.61905 0.61905 0.21261 1.00000
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