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PaPb(AuO3)2

Alexandria ALEX

Alex-ID: agm004976375 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
PaPb(AuO3)2
Alex-ID
agm004976375
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
356.93
ų
Cell a
5.5557
Å
Cell b
8.6577
Å
Cell c
8.6577
Å
α angle
70.18
°
β angle
70.29
°
γ angle
70.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaPb(AuO3)2
Pa
2.00 · 10.0%
Pb
2.00 · 10.0%
Au
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-1.7921
eV/atom
Corrected total energy
-134.8631
eV
Raw total energy
-126.4356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
6.5844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1746_spg15

Decomposition

Pa2PbO6 Pb(AuO2)3 Au

Computed at

2022-07-29 08:42:35.141594

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: agm004976375).

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 agm004976375
data_agm004976375
_cell_length_a     5.55570
_cell_length_b     8.65769
_cell_length_c     8.65769
_cell_angle_alpha  70.17789
_cell_angle_beta   70.28842
_cell_angle_gamma  70.28842
_cell_volume       356.92796
_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 0.37647 0.62353 1.00000
  Pa2 Pa 0.75000 0.62353 0.37647 1.00000
  Pb1 Pb 0.25000 0.89768 0.10232 1.00000
  Pb2 Pb 0.75000 0.10232 0.89768 1.00000
  Au1 Au 0.29242 0.75382 0.74535 1.00000
  Au2 Au 0.20758 0.25465 0.24618 1.00000
  Au3 Au 0.70758 0.24618 0.25465 1.00000
  Au4 Au 0.79242 0.74535 0.75382 1.00000
  O1 O 0.16723 0.95657 0.84007 1.00000
  O2 O 0.33277 0.15993 0.04343 1.00000
  O3 O 0.83277 0.04343 0.15993 1.00000
  O4 O 0.66723 0.84007 0.95657 1.00000
  O5 O 0.43278 0.81801 0.31109 1.00000
  O6 O 0.06722 0.68891 0.18199 1.00000
  O7 O 0.56722 0.18199 0.68891 1.00000
  O8 O 0.93278 0.31109 0.81801 1.00000
  O9 O 0.94438 0.63650 0.55733 1.00000
  O10 O 0.55562 0.44267 0.36350 1.00000
  O11 O 0.05562 0.36350 0.44267 1.00000
  O12 O 0.44438 0.55733 0.63650 1.00000
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