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Ga2PPbO6

Alexandria ALEX

Alex-ID: agm004976136 · Space group: C2/c (#15)

Basic Information

Formula
Ga2PPbO6
Alex-ID
agm004976136
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
316.32
ų
Cell a
5.8293
Å
Cell b
7.7622
Å
Cell c
7.7622
Å
α angle
95.88
°
β angle
73.48
°
γ angle
73.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2PPbO6
Ga
4.00 · 20.0%
P
2.00 · 10.0%
Pb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-2.1382
eV/atom
Corrected total energy
-132.6157
eV
Raw total energy
-124.1882
eV

Electronic Structure

Indirect band gap
0.6143
eV
Direct band gap
0.7089
eV
DOS at Fermi level
-0.0650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1905_spg15

Decomposition

P2Pb3O8 Ga2O3 GaPO4 Pb

Computed at

2022-07-31 02:03:37.913730

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: agm004976136).

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 agm004976136
data_agm004976136
_cell_length_a     5.82926
_cell_length_b     7.76223
_cell_length_c     7.76223
_cell_angle_alpha  95.88094
_cell_angle_beta   73.47548
_cell_angle_gamma  73.47548
_cell_volume       316.32278
_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
  Ga1 Ga 0.34701 0.78737 0.62720 1.00000
  Ga2 Ga 0.15299 0.37280 0.21263 1.00000
  Ga3 Ga 0.65299 0.21263 0.37280 1.00000
  Ga4 Ga 0.84701 0.62720 0.78737 1.00000
  P1 P 0.25000 0.25336 0.74664 1.00000
  P2 P 0.75000 0.74664 0.25336 1.00000
  Pb1 Pb 0.25000 0.93776 0.06224 1.00000
  Pb2 Pb 0.75000 0.06224 0.93776 1.00000
  O1 O 0.26885 0.05157 0.69336 1.00000
  O2 O 0.23115 0.30664 0.94843 1.00000
  O3 O 0.73115 0.94843 0.30664 1.00000
  O4 O 0.76885 0.69336 0.05157 1.00000
  O5 O 0.50779 0.71579 0.37539 1.00000
  O6 O 0.99221 0.62461 0.28421 1.00000
  O7 O 0.49221 0.28421 0.62461 1.00000
  O8 O 0.00779 0.37539 0.71579 1.00000
  O9 O 0.02827 0.77253 0.69421 1.00000
  O10 O 0.47173 0.30579 0.22747 1.00000
  O11 O 0.97173 0.22747 0.30579 1.00000
  O12 O 0.52827 0.69421 0.77253 1.00000
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