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Pa3InGa5

Alexandria ALEX

Alex-ID: agm003565643 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Pa3InGa5
Alex-ID
agm003565643
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
389.06
ų
Cell a
6.0693
Å
Cell b
8.6035
Å
Cell c
8.6035
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3InGa5
Pa
6.00 · 33.3%
In
2.00 · 11.1%
Ga
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.1792
eV/atom
Corrected total energy
-96.0497
eV
Raw total energy
-96.0497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Pa7Ga PaIn3 PaGa3

Computed at

2022-03-24 21:22:31.084756

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: agm003565643).

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 agm003565643
data_agm003565643
_cell_length_a     6.06927
_cell_length_b     8.60350
_cell_length_c     8.60350
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.06052
_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
  Pa1 Pa 0.75000 0.37332 0.00000 1.00000
  Pa2 Pa 0.75000 0.62668 0.62668 1.00000
  Pa3 Pa 0.75000 0.00000 0.37332 1.00000
  Pa4 Pa 0.25000 0.62668 0.00000 1.00000
  Pa5 Pa 0.25000 0.37332 0.37332 1.00000
  Pa6 Pa 0.25000 0.00000 0.62668 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.33333 0.66667 1.00000
  Ga2 Ga 0.50000 0.66667 0.33333 1.00000
  Ga3 Ga 0.00000 0.66667 0.33333 1.00000
  Ga4 Ga 0.50000 0.33333 0.66667 1.00000
  Ga5 Ga 0.75000 0.70237 0.00000 1.00000
  Ga6 Ga 0.75000 0.29763 0.29763 1.00000
  Ga7 Ga 0.75000 0.00000 0.70237 1.00000
  Ga8 Ga 0.25000 0.29763 0.00000 1.00000
  Ga9 Ga 0.25000 0.70237 0.70237 1.00000
  Ga10 Ga 0.25000 0.00000 0.29763 1.00000
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