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PaGa(AuO4)2

Alexandria ALEX

Alex-ID: agm004888231 · Space group: I-4m2 (#119)

Basic Information

Formula
PaGa(AuO4)2
Alex-ID
agm004888231
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
165.05
ų
Cell a
5.9854
Å
Cell b
5.9854
Å
Cell c
5.9854
Å
α angle
109.76
°
β angle
109.76
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGa(AuO4)2
Pa
1.00 · 8.3%
Ga
1.00 · 8.3%
Au
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4313
eV/atom
Formation energy
-1.4444
eV/atom
Corrected total energy
-76.0812
eV
Raw total energy
-70.4629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_291_spg119

Decomposition

PaGaO4 PaO6 Au2O3 Ga2O3

Computed at

2023-01-03 01:55:59.861959

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: agm004888231).

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 agm004888231
data_agm004888231
_cell_length_a     5.98540
_cell_length_b     5.98540
_cell_length_c     5.98540
_cell_angle_alpha  109.76012
_cell_angle_beta   109.76012
_cell_angle_gamma  108.89496
_cell_volume       165.05333
_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 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  O1 O 0.33318 0.02348 0.30970 1.00000
  O2 O 0.26035 0.43454 0.17419 1.00000
  O3 O 0.26035 0.08615 0.82581 1.00000
  O4 O 0.71377 0.02348 0.69030 1.00000
  O5 O 0.91385 0.73965 0.17419 1.00000
  O6 O 0.97652 0.28623 0.30970 1.00000
  O7 O 0.97652 0.66682 0.69030 1.00000
  O8 O 0.56546 0.73965 0.82581 1.00000
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