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PaZn3O6

Alexandria ALEX

Alex-ID: agm005992339 · Space group: P2_1/c (#14)

Basic Information

Formula
PaZn3O6
Alex-ID
agm005992339
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
242.78
ų
Cell a
5.4627
Å
Cell b
5.3094
Å
Cell c
8.3708
Å
α angle
90.00
°
β angle
89.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZn3O6
Pa
2.00 · 10.0%
Zn
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
-2.3314
eV/atom
Corrected total energy
-132.7926
eV
Raw total energy
-124.3652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

Pa2O5 PaO6 ZnO

Computed at

2023-09-19 14:58:36

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: agm005992339).

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 agm005992339
data_agm005992339
_cell_length_a     5.46265
_cell_length_b     5.30945
_cell_length_c     8.37082
_cell_angle_alpha  90.00000
_cell_angle_beta   89.82851
_cell_angle_gamma  90.00000
_cell_volume       242.78336
_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 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.52135 0.00938 0.76187 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.47865 0.99062 0.23813 1.00000
  Zn4 Zn 0.02135 0.49062 0.26187 1.00000
  Zn5 Zn 0.00000 0.00000 0.50000 1.00000
  Zn6 Zn 0.97865 0.50938 0.73813 1.00000
  O1 O 0.34978 0.82184 0.93874 1.00000
  O2 O 0.33766 0.83489 0.58509 1.00000
  O3 O 0.37321 0.62570 0.25878 1.00000
  O4 O 0.62679 0.37430 0.74122 1.00000
  O5 O 0.66234 0.16511 0.41491 1.00000
  O6 O 0.65022 0.17816 0.06126 1.00000
  O7 O 0.84978 0.67816 0.43874 1.00000
  O8 O 0.83766 0.66511 0.08509 1.00000
  O9 O 0.87321 0.87430 0.75878 1.00000
  O10 O 0.12679 0.12570 0.24122 1.00000
  O11 O 0.16234 0.33489 0.91491 1.00000
  O12 O 0.15022 0.32184 0.56126 1.00000
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