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Ga3As3Pb2

Alexandria ALEX

Alex-ID: agm012640468 · Space group: P-3m1 (#164)

Basic Information

Formula
Ga3As3Pb2
Alex-ID
agm012640468
Elements
3
Sites
16
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
427.50
ų
Cell a
4.2821
Å
Cell b
4.2821
Å
Cell c
26.9916
Å
α angle
89.96
°
β angle
89.96
°
γ angle
59.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3As3Pb2
Ga
6.00 · 37.5%
As
6.00 · 37.5%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3464
eV/atom
Formation energy
0.0820
eV/atom
Corrected total energy
-59.5948
eV
Raw total energy
-59.5948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1414
eV
DOS at Fermi level
4.8947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1702_spg186

Decomposition

GaAs Pb

Computed at

2024-05-29 04:20:32.722811

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: agm012640468).

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 agm012640468
data_agm012640468
_cell_length_a     4.28206
_cell_length_b     4.28206
_cell_length_c     26.99163
_cell_angle_alpha  89.96391
_cell_angle_beta   89.96391
_cell_angle_gamma  59.74272
_cell_volume       427.49734
_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 0.83589 0.83589 0.18328 1.00000
  Ga2 Ga 0.16879 0.16879 0.67790 1.00000
  Ga3 Ga 0.83121 0.83121 0.32210 1.00000
  Ga4 Ga 0.16411 0.16411 0.81672 1.00000
  Ga5 Ga 0.50015 0.50015 0.27940 1.00000
  Ga6 Ga 0.49985 0.49985 0.72060 1.00000
  As1 As 0.49749 0.49749 0.04493 1.00000
  As2 As 0.50119 0.50119 0.54536 1.00000
  As3 As 0.49881 0.49881 0.45464 1.00000
  As4 As 0.50251 0.50251 0.95507 1.00000
  As5 As 0.16948 0.16948 0.23403 1.00000
  As6 As 0.83052 0.83052 0.76597 1.00000
  Pb1 Pb 0.83378 0.83378 0.59650 1.00000
  Pb2 Pb 0.16464 0.16464 0.09692 1.00000
  Pb3 Pb 0.83536 0.83536 0.90308 1.00000
  Pb4 Pb 0.16622 0.16622 0.40350 1.00000
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