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In2Ga3Pb

Alexandria ALEX

Alex-ID: agm005829367 · Space group: Imma (#74)

Basic Information

Formula
In2Ga3Pb
Alex-ID
agm005829367
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
324.30
ų
Cell a
7.8124
Å
Cell b
7.5365
Å
Cell c
7.5365
Å
α angle
72.75
°
β angle
58.78
°
γ angle
58.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ga3Pb
In
4.00 · 33.3%
Ga
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
0.1375
eV/atom
Corrected total energy
-35.0212
eV
Raw total energy
-35.0212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2445_spg74

Decomposition

In Ga Pb

Computed at

2023-08-17 23:44:52.938655

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: agm005829367).

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 agm005829367
data_agm005829367
_cell_length_a     7.81240
_cell_length_b     7.53653
_cell_length_c     7.53653
_cell_angle_alpha  72.74885
_cell_angle_beta   58.78154
_cell_angle_gamma  58.78154
_cell_volume       324.29744
_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
  In1 In 0.24629 0.95041 0.95041 1.00000
  In2 In 0.35289 0.45041 0.45041 1.00000
  In3 In 0.64711 0.54959 0.54959 1.00000
  In4 In 0.75371 0.04959 0.04959 1.00000
  Ga1 Ga 0.00000 0.71676 0.28324 1.00000
  Ga2 Ga 1.00000 0.28324 0.71676 1.00000
  Ga3 Ga 0.50000 0.78324 0.21676 1.00000
  Ga4 Ga 0.50000 0.00000 0.50000 1.00000
  Ga5 Ga 0.50000 0.50000 0.00000 1.00000
  Ga6 Ga 0.50000 0.21676 0.78324 1.00000
  Pb1 Pb 0.16425 0.25000 0.25000 1.00000
  Pb2 Pb 0.83575 0.75000 0.75000 1.00000
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