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Hf3(GaH4)2

Alexandria ALEX

Alex-ID: agm006387482 · Space group: P4/mmm (#123)

Basic Information

Formula
Hf3(GaH4)2
Alex-ID
agm006387482
Elements
3
Sites
13
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
126.38
ų
Cell a
3.5619
Å
Cell b
3.5615
Å
Cell c
9.9626
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(GaH4)2
Hf
3.00 · 23.1%
Ga
2.00 · 15.4%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2016
eV/atom
Formation energy
-0.2242
eV/atom
Corrected total energy
-64.7519
eV
Raw total energy
-64.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.8595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_501_spg10

Decomposition

HfGa3 Hf4H15 HfH2

Computed at

2024-02-29 16:37:55.969736

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: agm006387482).

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 agm006387482
data_agm006387482
_cell_length_a     3.56186
_cell_length_b     3.56152
_cell_length_c     9.96256
_cell_angle_alpha  90.00728
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.38138
_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 0.00000 1.00000
  Hf2 Hf 0.00000 0.00097 0.78767 1.00000
  Hf3 Hf 0.00000 0.99903 0.21233 1.00000
  Ga1 Ga 0.50000 0.50113 0.62066 1.00000
  Ga2 Ga 0.50000 0.49887 0.37934 1.00000
  H1 H 0.00000 0.49912 0.32392 1.00000
  H2 H 0.00000 0.50088 0.67608 1.00000
  H3 H 0.00000 0.50088 0.89291 1.00000
  H4 H 0.00000 0.49912 0.10709 1.00000
  H5 H 0.50000 0.99879 0.32388 1.00000
  H6 H 0.50000 0.00016 0.89291 1.00000
  H7 H 0.50000 0.99984 0.10709 1.00000
  H8 H 0.50000 0.00121 0.67612 1.00000
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