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In3GaPd3

Alexandria ALEX

Alex-ID: agm003545122 · Space group: C2/m (#12)

Basic Information

Formula
In3GaPd3
Alex-ID
agm003545122
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.01
ų
Cell a
6.2040
Å
Cell b
6.2040
Å
Cell c
7.4323
Å
α angle
91.66
°
β angle
91.66
°
γ angle
108.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3GaPd3
In
6.00 · 42.9%
Ga
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-0.3498
eV/atom
Corrected total energy
-58.7309
eV
Raw total energy
-58.7309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0785
eV
DOS at Fermi level
3.4126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

In3Pd2 GaPd

Computed at

2022-03-24 16:48:34.165272

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: agm003545122).

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 agm003545122
data_agm003545122
_cell_length_a     6.20401
_cell_length_b     6.20401
_cell_length_c     7.43231
_cell_angle_alpha  91.65514
_cell_angle_beta   91.65514
_cell_angle_gamma  108.46459
_cell_volume       271.00898
_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 0.64140 0.64140 0.35696 1.00000
  In2 In 0.16406 0.83594 0.50000 1.00000
  In3 In 0.83594 0.16406 0.50000 1.00000
  In4 In 0.24005 0.75995 0.00000 1.00000
  In5 In 0.75995 0.24005 0.00000 1.00000
  In6 In 0.35860 0.35860 0.64304 1.00000
  Ga1 Ga 0.69863 0.69863 0.97021 1.00000
  Ga2 Ga 0.30137 0.30137 0.02979 1.00000
  Pd1 Pd 0.97365 0.97365 0.19408 1.00000
  Pd2 Pd 0.84209 0.53769 0.70019 1.00000
  Pd3 Pd 0.53769 0.84209 0.70019 1.00000
  Pd4 Pd 0.15791 0.46231 0.29981 1.00000
  Pd5 Pd 0.46231 0.15791 0.29981 1.00000
  Pd6 Pd 0.02635 0.02635 0.80592 1.00000
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