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Hf3Ti2Ga3H

Alexandria ALEX

Alex-ID: agm073033487 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Hf3Ti2Ga3H
Alex-ID
agm073033487
Elements
4
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
292.51
ų
Cell a
7.8838
Å
Cell b
7.8838
Å
Cell c
5.4342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ti2Ga3H
Hf
6.00 · 33.3%
Ti
4.00 · 22.2%
Ga
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.5032
eV/atom
Corrected total energy
-125.0136
eV
Raw total energy
-125.0136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
10.3302
Total magnetisation
1.6729
μB

Additional Information

Prototype ID

AB2C3D3_135_spg193

Decomposition

TiGa Ti5Ga3 Hf3Ti2Ga3 Hf2GaH

Computed at

2024-10-29 03:48:12

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: agm073033487).

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 agm073033487
data_agm073033487
_cell_length_a     7.88376
_cell_length_b     7.88376
_cell_length_c     5.43421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       292.50534
_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 0.00000 0.24858 0.75000 1.00000
  Hf2 Hf 0.00000 0.75142 0.25000 1.00000
  Hf3 Hf 0.75142 0.00000 0.25000 1.00000
  Hf4 Hf 0.24858 0.00000 0.75000 1.00000
  Hf5 Hf 0.75142 0.75142 0.75000 1.00000
  Hf6 Hf 0.24858 0.24858 0.25000 1.00000
  Ti1 Ti 0.33333 0.66667 0.50000 1.00000
  Ti2 Ti 0.66667 0.33333 0.50000 1.00000
  Ti3 Ti 0.66667 0.33333 0.00000 1.00000
  Ti4 Ti 0.33333 0.66667 0.00000 1.00000
  Ga1 Ga 0.00000 0.39649 0.25000 1.00000
  Ga2 Ga 0.00000 0.60351 0.75000 1.00000
  Ga3 Ga 0.60351 0.00000 0.75000 1.00000
  Ga4 Ga 0.39649 0.00000 0.25000 1.00000
  Ga5 Ga 0.60351 0.60351 0.25000 1.00000
  Ga6 Ga 0.39649 0.39649 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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