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HEAS Data Platform · Materials Science Database

AcGaPbO5

Alexandria ALEX

Alex-ID: agm028097614 · Space group: C2/c (#15)

Basic Information

Formula
AcGaPbO5
Alex-ID
agm028097614
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
244.88
ų
Cell a
6.0733
Å
Cell b
6.0733
Å
Cell c
7.5552
Å
α angle
77.44
°
β angle
77.44
°
γ angle
108.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGaPbO5
Ac
2.00 · 12.5%
Ga
2.00 · 12.5%
Pb
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-2.4386
eV/atom
Corrected total energy
-110.2926
eV
Raw total energy
-103.2697
eV

Electronic Structure

Indirect band gap
1.3690
eV
Direct band gap
1.5184
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

Ac2Pb2O7 Ga2O3

Computed at

2024-11-18 04:17:58.784338

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: agm028097614).

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 agm028097614
data_agm028097614
_cell_length_a     6.07326
_cell_length_b     6.07326
_cell_length_c     7.55516
_cell_angle_alpha  77.44193
_cell_angle_beta   77.44193
_cell_angle_gamma  108.71323
_cell_volume       244.87678
_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 0.65716 0.34284 0.75000 1.00000
  Ac2 Ac 0.34284 0.65716 0.25000 1.00000
  Ga1 Ga 0.31490 0.68510 0.75000 1.00000
  Ga2 Ga 0.68510 0.31490 0.25000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.90775 0.09225 0.75000 1.00000
  O2 O 0.09225 0.90775 0.25000 1.00000
  O3 O 0.32411 0.90533 0.88898 1.00000
  O4 O 0.67589 0.09467 0.11102 1.00000
  O5 O 0.09467 0.67589 0.61102 1.00000
  O6 O 0.90533 0.32411 0.38898 1.00000
  O7 O 0.61098 0.73402 0.56990 1.00000
  O8 O 0.38902 0.26598 0.43010 1.00000
  O9 O 0.26598 0.38902 0.93010 1.00000
  O10 O 0.73402 0.61098 0.06990 1.00000
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