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Zn3(PO6)2

Alexandria ALEX

Alex-ID: agm005242578 · Space group: P-1 (#2)

Basic Information

Formula
Zn3(PO6)2
Alex-ID
agm005242578
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.55
ų
Cell a
5.6696
Å
Cell b
5.9974
Å
Cell c
7.7580
Å
α angle
112.00
°
β angle
105.85
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3(PO6)2
Zn
3.00 · 17.6%
P
2.00 · 11.8%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8803
eV/atom
Corrected total energy
-106.1178
eV
Raw total energy
-97.6903
eV

Electronic Structure

Indirect band gap
1.3485
eV
Direct band gap
1.3994
eV
DOS at Fermi level
-0.0010
Total magnetisation
3.8969
μB

Additional Information

Prototype ID

A2B3C12_81_spg2

Decomposition

Zn3(PO6)2

Computed at

2022-12-12 12:30:24.507311

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: agm005242578).

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 agm005242578
data_agm005242578
_cell_length_a     5.66962
_cell_length_b     5.99735
_cell_length_c     7.75804
_cell_angle_alpha  111.99937
_cell_angle_beta   105.85099
_cell_angle_gamma  90.33337
_cell_volume       233.55102
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.14533 0.68519 0.36942 1.00000
  Zn3 Zn 0.85467 0.31481 0.63058 1.00000
  P1 P 0.74383 0.80698 0.61753 1.00000
  P2 P 0.25617 0.19302 0.38247 1.00000
  O1 O 0.86107 0.67731 0.76235 1.00000
  O2 O 0.13893 0.32269 0.23765 1.00000
  O3 O 0.46434 0.77990 0.56814 1.00000
  O4 O 0.53566 0.22010 0.43186 1.00000
  O5 O 0.85504 0.08057 0.76243 1.00000
  O6 O 0.14496 0.91943 0.23757 1.00000
  O7 O 0.83877 0.72374 0.44044 1.00000
  O8 O 0.16123 0.27626 0.55956 1.00000
  O9 O 0.60627 0.81028 0.06843 1.00000
  O10 O 0.39373 0.18972 0.93157 1.00000
  O11 O 0.41228 0.69622 0.94496 1.00000
  O12 O 0.58772 0.30378 0.05504 1.00000
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