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Pa(AuO3)2

Alexandria ALEX

Alex-ID: agm005653763 · Space group: P-1 (#2)

Basic Information

Formula
Pa(AuO3)2
Alex-ID
agm005653763
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.68
ų
Cell a
3.8183
Å
Cell b
5.7001
Å
Cell c
8.1211
Å
α angle
91.99
°
β angle
90.12
°
γ angle
128.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(AuO3)2
Pa
1.00 · 11.1%
Au
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-1.7366
eV/atom
Corrected total energy
-61.4321
eV
Raw total energy
-57.2183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1493
eV
DOS at Fermi level
2.0812
Total magnetisation
1.0193
μB

Additional Information

Prototype ID

AB2C6_3000_spg2

Decomposition

PaO6 Au2O3 Pa2O5

Computed at

2023-07-09 01:14:36.794351

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: agm005653763).

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 agm005653763
data_agm005653763
_cell_length_a     3.81825
_cell_length_b     5.70014
_cell_length_c     8.12106
_cell_angle_alpha  91.98985
_cell_angle_beta   90.11829
_cell_angle_gamma  128.75691
_cell_volume       137.68493
_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
  Au1 Au 0.84367 0.46356 0.32235 1.00000
  Au2 Au 0.15632 0.53644 0.67765 1.00000
  O1 O 0.96132 0.25575 0.47983 1.00000
  O2 O 0.03868 0.74425 0.52017 1.00000
  O3 O 0.28952 0.33028 0.83075 1.00000
  O4 O 0.66425 0.17538 0.12740 1.00000
  O5 O 0.71048 0.66972 0.16925 1.00000
  O6 O 0.33575 0.82462 0.87260 1.00000
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