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HfH4

Alexandria ALEX

Alex-ID: agm082026537 · Space group: C2/m (#12)

Basic Information

Formula
HfH4
Alex-ID
agm082026537
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.71
ų
Cell a
3.2386
Å
Cell b
5.5248
Å
Cell c
5.0661
Å
α angle
115.09
°
β angle
89.99
°
γ angle
106.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfH4
Hf
2.00 · 20.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.3680
eV/atom
Corrected total energy
-49.5047
eV
Raw total energy
-49.5047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1274
eV
DOS at Fermi level
0.5312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_24_spg2

Decomposition

Hf4H15 H2

Computed at

2025-05-26 22:18:28

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: agm082026537).

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 agm082026537
data_agm082026537
_cell_length_a     3.23862
_cell_length_b     5.52481
_cell_length_c     5.06613
_cell_angle_alpha  115.09048
_cell_angle_beta   89.98663
_cell_angle_gamma  106.98407
_cell_volume       77.70932
_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 0.82668 0.15269 0.80925 1.00000
  Hf2 Hf 0.17333 0.84733 0.19077 1.00000
  H1 H 0.98828 0.47820 0.19492 1.00000
  H2 H 0.39862 0.29738 0.71425 1.00000
  H3 H 0.33331 0.16667 0.06100 1.00000
  H4 H 0.81529 0.12936 0.40458 1.00000
  H5 H 0.60134 0.70255 0.28564 1.00000
  H6 H 0.01174 0.52183 0.80512 1.00000
  H7 H 0.66671 0.83337 0.93903 1.00000
  H8 H 0.18470 0.87062 0.59544 1.00000
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