Navigation

HEAS Data Platform · Materials Science Database

Hf5Ti5Ga6

Alexandria ALEX

Alex-ID: agm016908155 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Hf5Ti5Ga6
Alex-ID
agm016908155
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
288.76
ų
Cell a
7.8083
Å
Cell b
7.8083
Å
Cell c
5.4421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Ti5Ga6
Hf
5.00 · 31.3%
Ti
5.00 · 31.3%
Ga
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.4670
eV/atom
Corrected total energy
-114.8899
eV
Raw total energy
-114.8899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
14.8730
Total magnetisation
1.8359
μB

Additional Information

Prototype ID

A5B5C6_5_spg38

Decomposition

Ti5Ga3 Hf3Ti2Ga3

Computed at

2024-12-30 05:19:45

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: agm016908155).

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 agm016908155
data_agm016908155
_cell_length_a     7.80833
_cell_length_b     7.80833
_cell_length_c     5.44212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.51176
_cell_volume       288.75554
_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 0.00020 0.23991 0.50000 1.00000
  Hf2 Hf 0.23991 0.00020 0.50000 1.00000
  Hf3 Hf 0.24409 0.24409 0.00000 1.00000
  Hf4 Hf 0.99973 0.76167 0.00000 1.00000
  Hf5 Hf 0.76167 0.99973 0.00000 1.00000
  Ti1 Ti 0.33122 0.66674 0.25021 1.00000
  Ti2 Ti 0.66674 0.33122 0.25021 1.00000
  Ti3 Ti 0.66674 0.33122 0.74979 1.00000
  Ti4 Ti 0.33122 0.66674 0.74979 1.00000
  Ti5 Ti 0.75454 0.75454 0.50000 1.00000
  Ga1 Ga 0.40460 0.40460 0.50000 1.00000
  Ga2 Ga 0.99370 0.60184 0.50000 1.00000
  Ga3 Ga 0.60184 0.99370 0.50000 1.00000
  Ga4 Ga 0.60008 0.60008 0.00000 1.00000
  Ga5 Ga 0.99967 0.40119 0.00000 1.00000
  Ga6 Ga 0.40119 0.99967 0.00000 1.00000
Get direct link