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HEAS Data Platform · Materials Science Database

AcPbAuO5

Alexandria ALEX

Alex-ID: agm005065645 · Space group: C2/c (#15)

Basic Information

Formula
AcPbAuO5
Alex-ID
agm005065645
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
243.60
ų
Cell a
6.7281
Å
Cell b
6.7281
Å
Cell c
7.3368
Å
α angle
114.48
°
β angle
114.48
°
γ angle
102.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPbAuO5
Ac
2.00 · 12.5%
Pb
2.00 · 12.5%
Au
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-1.8086
eV/atom
Corrected total energy
-100.7087
eV
Raw total energy
-93.6858
eV

Electronic Structure

Indirect band gap
1.0705
eV
Direct band gap
1.2564
eV
DOS at Fermi level
-0.0273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_264_spg15

Decomposition

PbO2 AcAuO3

Computed at

2022-07-12 23:07:53.304419

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: agm005065645).

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 agm005065645
data_agm005065645
_cell_length_a     6.72812
_cell_length_b     6.72812
_cell_length_c     7.33676
_cell_angle_alpha  114.47806
_cell_angle_beta   114.47806
_cell_angle_gamma  102.30993
_cell_volume       243.59802
_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
  Ac1 Ac 0.35587 0.64413 0.25000 1.00000
  Ac2 Ac 0.64413 0.35587 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.69301 0.30699 0.25000 1.00000
  Au2 Au 0.30699 0.69301 0.75000 1.00000
  O1 O 0.10623 0.89377 0.25000 1.00000
  O2 O 0.89377 0.10623 0.75000 1.00000
  O3 O 0.96428 0.33329 0.18676 1.00000
  O4 O 0.03572 0.66671 0.81324 1.00000
  O5 O 0.66671 0.03572 0.31324 1.00000
  O6 O 0.33329 0.96428 0.68676 1.00000
  O7 O 0.70511 0.59731 0.22442 1.00000
  O8 O 0.29489 0.40269 0.77558 1.00000
  O9 O 0.40269 0.29489 0.27558 1.00000
  O10 O 0.59731 0.70511 0.72442 1.00000
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