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In14GaPb

Alexandria ALEX

Alex-ID: agm005772519 · Space group: P4/mmm (#123)

Basic Information

Formula
In14GaPb
Alex-ID
agm005772519
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
431.90
ų
Cell a
7.0285
Å
Cell b
7.0285
Å
Cell c
8.7430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In14GaPb
In
14.00 · 87.5%
Ga
1.00 · 6.3%
Pb
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
0.0510
eV/atom
Corrected total energy
-44.6960
eV
Raw total energy
-44.6960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

In Ga Pb

Computed at

2023-07-18 18:14:59.325606

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: agm005772519).

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 agm005772519
data_agm005772519
_cell_length_a     7.02847
_cell_length_b     7.02847
_cell_length_c     8.74302
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99855
_cell_volume       431.89935
_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 0.87504 0.87504 0.00000 1.00000
  In2 In 0.37503 0.37503 0.00000 1.00000
  In3 In 0.87502 0.37504 0.50000 1.00000
  In4 In 0.87507 0.37514 0.00000 1.00000
  In5 In 0.37504 0.87502 0.50000 1.00000
  In6 In 0.37514 0.87507 0.00000 1.00000
  In7 In 0.61881 0.13148 0.25086 1.00000
  In8 In 0.61881 0.13148 0.74914 1.00000
  In9 In 0.13148 0.61881 0.25086 1.00000
  In10 In 0.13148 0.61881 0.74914 1.00000
  In11 In 0.61866 0.61866 0.25092 1.00000
  In12 In 0.61866 0.61866 0.74908 1.00000
  In13 In 0.13138 0.13138 0.25082 1.00000
  In14 In 0.13138 0.13138 0.74918 1.00000
  Ga1 Ga 0.37419 0.37419 0.50000 1.00000
  Pb1 Pb 0.87482 0.87482 0.50000 1.00000
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