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Hf4SiH2

Alexandria ALEX

Alex-ID: agm003458046 · Space group: I-42d (#122)

Basic Information

Formula
Hf4SiH2
Alex-ID
agm003458046
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
222.05
ų
Cell a
6.7116
Å
Cell b
6.7116
Å
Cell c
6.7187
Å
α angle
102.84
°
β angle
102.84
°
γ angle
123.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4SiH2
Hf
8.00 · 57.1%
Si
2.00 · 14.3%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-0.4159
eV/atom
Corrected total energy
-109.2552
eV
Raw total energy
-109.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
4.1868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1258_spg122

Decomposition

Hf2Si HfH

Computed at

2022-02-28 18:45:40.551148

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: agm003458046).

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 agm003458046
data_agm003458046
_cell_length_a     6.71165
_cell_length_b     6.71161
_cell_length_c     6.71869
_cell_angle_alpha  102.84055
_cell_angle_beta   102.83983
_cell_angle_gamma  123.71574
_cell_volume       222.04935
_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 0.95339 0.20118 0.36272 1.00000
  Hf2 Hf 0.41093 0.54859 0.25154 1.00000
  Hf3 Hf 0.83847 0.59068 0.63730 1.00000
  Hf4 Hf 0.79860 0.16095 0.75157 1.00000
  Hf5 Hf 0.40939 0.04704 0.24844 1.00000
  Hf6 Hf 0.29706 0.15939 0.74846 1.00000
  Hf7 Hf 0.45118 0.70338 0.86271 1.00000
  Hf8 Hf 0.84066 0.58846 0.13728 1.00000
  Si1 Si 0.24988 0.74988 0.50001 1.00000
  Si2 Si 0.99986 0.99986 1.00000 1.00000
  H1 H 0.68587 0.37507 0.81063 1.00000
  H2 H 0.56444 0.87524 0.18937 1.00000
  H3 H 0.62504 0.43585 0.31062 1.00000
  H4 H 0.12523 0.31442 0.68936 1.00000
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