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GaAsPbO6

Alexandria ALEX

Alex-ID: agm005079151 · Space group: P-31c (#163)

Basic Information

Formula
GaAsPbO6
Alex-ID
agm005079151
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
206.16
ų
Cell a
5.0712
Å
Cell b
5.0712
Å
Cell c
9.2567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAsPbO6
Ga
2.00 · 11.1%
As
2.00 · 11.1%
Pb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-1.7088
eV/atom
Corrected total energy
-113.0315
eV
Raw total energy
-104.6040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
8.6621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

PbO2 GaAsO4

Computed at

2022-08-09 10:34:44.482815

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: agm005079151).

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 agm005079151
data_agm005079151
_cell_length_a     5.07120
_cell_length_b     5.07120
_cell_length_c     9.25671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       206.16233
_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 0.66667 0.33333 0.25000 1.00000
  Ga2 Ga 0.33333 0.66667 0.75000 1.00000
  As1 As 0.33333 0.66667 0.25000 1.00000
  As2 As 0.66667 0.33333 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.62568 0.64312 0.13718 1.00000
  O2 O 0.01743 0.37432 0.13718 1.00000
  O3 O 0.37432 0.01744 0.63718 1.00000
  O4 O 0.98257 0.62568 0.86282 1.00000
  O5 O 0.35688 0.37432 0.36282 1.00000
  O6 O 0.01743 0.64312 0.36282 1.00000
  O7 O 0.64312 0.01744 0.86282 1.00000
  O8 O 0.62568 0.98256 0.36282 1.00000
  O9 O 0.98257 0.35688 0.63718 1.00000
  O10 O 0.35688 0.98256 0.13718 1.00000
  O11 O 0.64312 0.62568 0.63718 1.00000
  O12 O 0.37432 0.35688 0.86282 1.00000
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