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Hf2InGa3

Alexandria ALEX

Alex-ID: agm003418754 · Space group: P2_1/m (#11)

Basic Information

Formula
Hf2InGa3
Alex-ID
agm003418754
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
230.54
ų
Cell a
5.3841
Å
Cell b
6.1330
Å
Cell c
7.3257
Å
α angle
89.98
°
β angle
107.63
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2InGa3
Hf
4.00 · 33.3%
In
2.00 · 16.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
-0.2174
eV/atom
Corrected total energy
-66.1378
eV
Raw total energy
-66.1378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
6.1980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_679_spg63

Decomposition

Hf2Ga3 In

Computed at

2022-02-13 04:59:17.859468

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: agm003418754).

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 agm003418754
data_agm003418754
_cell_length_a     5.38407
_cell_length_b     6.13301
_cell_length_c     7.32567
_cell_angle_alpha  89.97801
_cell_angle_beta   107.62708
_cell_angle_gamma  90.03504
_cell_volume       230.53997
_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
  Hf1 Hf 0.62583 0.50016 0.32273 1.00000
  Hf2 Hf 0.62606 0.99960 0.32290 1.00000
  Hf3 Hf 0.37394 0.00040 0.67710 1.00000
  Hf4 Hf 0.37417 0.49984 0.67727 1.00000
  In1 In 0.76289 0.75035 0.00158 1.00000
  In2 In 0.23711 0.24965 0.99842 1.00000
  Ga1 Ga 0.73480 0.25020 0.00262 1.00000
  Ga2 Ga 0.26520 0.74980 0.99738 1.00000
  Ga3 Ga 0.12235 0.25035 0.34413 1.00000
  Ga4 Ga 0.85705 0.24988 0.65637 1.00000
  Ga5 Ga 0.14295 0.75012 0.34363 1.00000
  Ga6 Ga 0.87765 0.74965 0.65587 1.00000
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