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Pa4H3O8

Alexandria ALEX

Alex-ID: agm005703428 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pa4H3O8
Alex-ID
agm005703428
Elements
3
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
323.41
ų
Cell a
7.7047
Å
Cell b
7.7047
Å
Cell c
7.7047
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4H3O8
Pa
8.00 · 26.7%
H
6.00 · 20.0%
O
16.00 · 53.3%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-3.1256
eV/atom
Corrected total energy
-268.5278
eV
Raw total energy
-257.2912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6262
Total magnetisation
1.8530
μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

H2 PaO2

Computed at

2023-06-29 18:24:37.295914

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: agm005703428).

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 agm005703428
data_agm005703428
_cell_length_a     7.70474
_cell_length_b     7.70474
_cell_length_c     7.70474
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       323.41450
_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 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.50000 0.00000 0.00000 1.00000
  Pa5 Pa 0.00000 0.50000 0.50000 1.00000
  Pa6 Pa 0.50000 0.00000 0.50000 1.00000
  Pa7 Pa 0.00000 0.50000 0.00000 1.00000
  Pa8 Pa 0.50000 0.50000 0.50000 1.00000
  H1 H 0.73075 0.73075 0.26925 1.00000
  H2 H 0.26925 0.26925 0.73075 1.00000
  H3 H 0.73075 0.26925 0.26925 1.00000
  H4 H 0.26925 0.73075 0.73075 1.00000
  H5 H 0.73075 0.26925 0.73075 1.00000
  H6 H 0.26925 0.73075 0.26925 1.00000
  O1 O 0.62483 0.12506 0.12506 1.00000
  O2 O 0.37517 0.87494 0.87494 1.00000
  O3 O 0.12506 0.12506 0.62483 1.00000
  O4 O 0.12506 0.12506 0.12506 1.00000
  O5 O 0.87494 0.87494 0.37517 1.00000
  O6 O 0.87494 0.87494 0.87494 1.00000
  O7 O 0.12506 0.62483 0.12506 1.00000
  O8 O 0.87494 0.37517 0.87494 1.00000
  O9 O 0.90377 0.36541 0.36541 1.00000
  O10 O 0.09623 0.63459 0.63459 1.00000
  O11 O 0.36541 0.36541 0.90377 1.00000
  O12 O 0.36541 0.36541 0.36541 1.00000
  O13 O 0.63459 0.63459 0.09623 1.00000
  O14 O 0.63459 0.63459 0.63459 1.00000
  O15 O 0.36541 0.90377 0.36541 1.00000
  O16 O 0.63459 0.09623 0.63459 1.00000
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