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HfH4

Alexandria ALEX

Alex-ID: agm089938992 · Space group: P1 (#1)

Basic Information

Formula
HfH4
Alex-ID
agm089938992
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
110.33
ų
Cell a
3.2444
Å
Cell b
5.0689
Å
Cell c
7.0437
Å
α angle
98.46
°
β angle
105.59
°
γ angle
86.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfH4
Hf
3.00 · 20.0%
H
12.00 · 80.0%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.3186
eV/atom
Corrected total energy
-73.5161
eV
Raw total energy
-73.5161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1942
eV
DOS at Fermi level
1.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2579_spg1

Decomposition

Hf4H15 H2

Computed at

2025-05-28 01:12:08

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: agm089938992).

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 agm089938992
data_agm089938992
_cell_length_a     3.24444
_cell_length_b     5.06892
_cell_length_c     7.04374
_cell_angle_alpha  98.45893
_cell_angle_beta   105.59264
_cell_angle_gamma  86.33138
_cell_volume       110.32678
_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 0.31452 0.08368 0.33320 1.00000
  Hf2 Hf 0.74830 0.53080 0.07972 1.00000
  Hf3 Hf 0.01479 0.56862 0.64443 1.00000
  H1 H 0.93838 0.42692 0.35444 1.00000
  H2 H 0.16785 0.38685 0.88248 1.00000
  H3 H 0.83685 0.84253 0.30047 1.00000
  H4 H 0.44470 0.78395 0.54147 1.00000
  H5 H 0.49655 0.34587 0.58681 1.00000
  H6 H 0.60155 0.67193 0.81990 1.00000
  H7 H 0.10036 0.92466 0.83406 1.00000
  H8 H 0.96131 0.15378 0.52222 1.00000
  H9 H 0.23414 0.78225 0.09696 1.00000
  H10 H 0.32228 0.38027 0.17813 1.00000
  H11 H 0.00960 0.97749 0.72852 1.00000
  H12 H 0.80883 0.14040 0.09719 1.00000
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