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AcGa(PbO4)2

Alexandria ALEX

Alex-ID: agm004901554 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
AcGa(PbO4)2
Alex-ID
agm004901554
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
173.83
ų
Cell a
4.7934
Å
Cell b
4.9493
Å
Cell c
7.3568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
84.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGa(PbO4)2
Ac
1.00 · 8.3%
Ga
1.00 · 8.3%
Pb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2586
eV/atom
Formation energy
-1.7316
eV/atom
Corrected total energy
-74.9990
eV
Raw total energy
-69.3807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
5.0086
Total magnetisation
2.0690
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Ac2Pb2O7 AcO3 PbO2 Ga2O3

Computed at

2023-01-03 02:27:53.413021

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: agm004901554).

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 agm004901554
data_agm004901554
_cell_length_a     4.79338
_cell_length_b     4.94929
_cell_length_c     7.35684
_cell_angle_alpha  90.00080
_cell_angle_beta   90.00098
_cell_angle_gamma  84.86006
_cell_volume       173.83045
_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 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50001 0.50001 0.77392 1.00000
  Pb2 Pb 0.49999 0.49999 0.22608 1.00000
  O1 O 0.13582 0.76292 0.20910 1.00000
  O2 O 0.65628 0.78105 0.00001 1.00000
  O3 O 0.86419 0.23711 0.20910 1.00000
  O4 O 0.86418 0.23708 0.79090 1.00000
  O5 O 0.34372 0.21895 0.99999 1.00000
  O6 O 0.13581 0.76289 0.79090 1.00000
  O7 O 0.57497 0.72468 0.50001 1.00000
  O8 O 0.42503 0.27532 0.49999 1.00000
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