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In2Ga3Pb2

Alexandria ALEX

Alex-ID: agm009642852 · Space group: C2/m (#12)

Basic Information

Formula
In2Ga3Pb2
Alex-ID
agm009642852
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.91
ų
Cell a
6.9651
Å
Cell b
6.9651
Å
Cell c
5.2736
Å
α angle
98.28
°
β angle
98.28
°
γ angle
44.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ga3Pb2
In
2.00 · 28.6%
Ga
3.00 · 42.9%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
0.0620
eV/atom
Corrected total energy
-21.6100
eV
Raw total energy
-21.6100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_537_spg12

Decomposition

In Ga Pb

Computed at

2024-03-14 21:38:35.735474

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: agm009642852).

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 agm009642852
data_agm009642852
_cell_length_a     6.96509
_cell_length_b     6.96509
_cell_length_c     5.27361
_cell_angle_alpha  98.27779
_cell_angle_beta   98.27779
_cell_angle_gamma  44.74833
_cell_volume       177.91034
_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 0.06966 0.06966 0.77432 1.00000
  In2 In 0.93034 0.93034 0.22568 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.39244 0.39244 0.90536 1.00000
  Ga3 Ga 0.60756 0.60756 0.09464 1.00000
  Pb1 Pb 0.75636 0.75636 0.69746 1.00000
  Pb2 Pb 0.24364 0.24364 0.30254 1.00000
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