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Pa4Zn3O12

Alexandria ALEX

Alex-ID: agm005583293 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Pa4Zn3O12
Alex-ID
agm005583293
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
281.25
ų
Cell a
7.1489
Å
Cell b
7.1489
Å
Cell c
7.1489
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Zn3O12
Pa
4.00 · 21.1%
Zn
3.00 · 15.8%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-3.2256
eV/atom
Corrected total energy
-162.6139
eV
Raw total energy
-154.1864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8984
Total magnetisation
2.0362
μB

Additional Information

Prototype ID

A3B4C12_68_spg204

Decomposition

Pa3O7 ZnO Zn

Computed at

2023-06-08 20:11:27.378605

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: agm005583293).

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 agm005583293
data_agm005583293
_cell_length_a     7.14889
_cell_length_b     7.14890
_cell_length_c     7.14890
_cell_angle_alpha  109.47124
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47121
_cell_volume       281.25156
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  O1 O 0.67811 0.50366 0.82555 1.00000
  O2 O 0.32189 0.49634 0.17445 1.00000
  O3 O 0.32189 0.14744 0.82555 1.00000
  O4 O 0.50366 0.82555 0.67811 1.00000
  O5 O 0.82555 0.32189 0.14744 1.00000
  O6 O 0.17445 0.32189 0.49634 1.00000
  O7 O 0.14744 0.82555 0.32189 1.00000
  O8 O 0.17445 0.67811 0.85256 1.00000
  O9 O 0.67811 0.85256 0.17445 1.00000
  O10 O 0.49634 0.17445 0.32189 1.00000
  O11 O 0.82555 0.67811 0.50366 1.00000
  O12 O 0.85256 0.17445 0.67811 1.00000
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