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Hf4TiGa3

Alexandria ALEX

Alex-ID: agm003553068 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Hf4TiGa3
Alex-ID
agm003553068
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
152.69
ų
Cell a
3.3737
Å
Cell b
4.2166
Å
Cell c
10.7335
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4TiGa3
Hf
4.00 · 50.0%
Ti
1.00 · 12.5%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.3267
eV/atom
Corrected total energy
-59.4100
eV
Raw total energy
-59.4100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

Hf3Ti2Ga3 Hf5Ga3

Computed at

2022-03-23 05:20:14.464431

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: agm003553068).

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 agm003553068
data_agm003553068
_cell_length_a     3.37369
_cell_length_b     4.21659
_cell_length_c     10.73352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.68936
_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 0.50000 0.50000 0.34116 1.00000
  Hf2 Hf 0.00000 0.50000 0.84040 1.00000
  Hf3 Hf 0.00000 0.00000 0.15889 1.00000
  Hf4 Hf 0.50000 0.00000 0.66091 1.00000
  Ti1 Ti 0.50000 0.50000 0.07027 1.00000
  Ga1 Ga 0.00000 0.50000 0.57481 1.00000
  Ga2 Ga 0.00000 0.00000 0.42862 1.00000
  Ga3 Ga 0.50000 0.00000 0.92494 1.00000
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