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Hf5Ga5H2

Alexandria ALEX

Alex-ID: agm003374052 · Space group: C2/m (#12)

Basic Information

Formula
Hf5Ga5H2
Alex-ID
agm003374052
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.55
ų
Cell a
3.9586
Å
Cell b
5.4790
Å
Cell c
10.0557
Å
α angle
108.26
°
β angle
90.00
°
γ angle
111.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Ga5H2
Hf
5.00 · 41.7%
Ga
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.4322
eV/atom
Corrected total energy
-76.5798
eV
Raw total energy
-76.5798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_71_spg12

Decomposition

Hf2Ga3 Hf2GaH HfH2

Computed at

2022-02-09 13:49:41.555550

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: agm003374052).

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 agm003374052
data_agm003374052
_cell_length_a     3.95859
_cell_length_b     5.47902
_cell_length_c     10.05574
_cell_angle_alpha  108.25729
_cell_angle_beta   90.00000
_cell_angle_gamma  111.17699
_cell_volume       191.55051
_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 0.13334 0.26669 0.34527 1.00000
  Hf2 Hf 0.63585 0.27171 0.84251 1.00000
  Hf3 Hf 0.36415 0.72829 0.15749 1.00000
  Hf4 Hf 0.86666 0.73331 0.65473 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.65766 0.31531 0.14249 1.00000
  Ga3 Ga 0.84668 0.69336 0.37242 1.00000
  Ga4 Ga 0.15332 0.30664 0.62758 1.00000
  Ga5 Ga 0.34234 0.68469 0.85751 1.00000
  H1 H 0.05138 0.10275 0.82417 1.00000
  H2 H 0.94862 0.89725 0.17583 1.00000
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