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Hf6GaH

Alexandria ALEX

Alex-ID: agm003766005 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Hf6GaH
Alex-ID
agm003766005
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
161.11
ų
Cell a
5.7314
Å
Cell b
5.7406
Å
Cell c
6.5440
Å
α angle
64.18
°
β angle
64.13
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6GaH
Hf
6.00 · 75.0%
Ga
1.00 · 12.5%
H
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3702
eV/atom
Formation energy
0.0777
eV/atom
Corrected total energy
-65.3684
eV
Raw total energy
-65.3684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
7.0841
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

Hf2GaH Hf

Computed at

2022-04-20 02:30:00.314415

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: agm003766005).

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 agm003766005
data_agm003766005
_cell_length_a     5.73145
_cell_length_b     5.74064
_cell_length_c     6.54398
_cell_angle_alpha  64.18158
_cell_angle_beta   64.13189
_cell_angle_gamma  59.99252
_cell_volume       161.11124
_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 0.03671 0.40924 0.78181 1.00000
  Hf2 Hf 0.77248 0.03505 0.78085 1.00000
  Hf3 Hf 0.58981 0.22854 0.21750 1.00000
  Hf4 Hf 0.22752 0.96495 0.21915 1.00000
  Hf5 Hf 0.96329 0.59076 0.21819 1.00000
  Hf6 Hf 0.41019 0.77146 0.78250 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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