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Hf8H4N

Alexandria ALEX

Alex-ID: agm097548124 · Space group: Pm (#6)

Basic Information

Formula
Hf8H4N
Alex-ID
agm097548124
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
192.33
ų
Cell a
3.1987
Å
Cell b
7.9681
Å
Cell c
9.3901
Å
α angle
53.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8H4N
Hf
8.00 · 61.5%
H
4.00 · 30.8%
N
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.5184
eV/atom
Corrected total energy
-107.2784
eV
Raw total energy
-107.2784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2019_spg44

Decomposition

Hf6N HfH Hf3N

Computed at

2025-06-15 22:55:13

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: agm097548124).

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 agm097548124
data_agm097548124
_cell_length_a     3.19872
_cell_length_b     7.96807
_cell_length_c     9.39009
_cell_angle_alpha  53.47681
_cell_angle_beta   90.00083
_cell_angle_gamma  90.00109
_cell_volume       192.33047
_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 0.73075 0.09340 0.32748 1.00000
  Hf2 Hf 0.73082 0.60772 0.07364 1.00000
  Hf3 Hf 0.73061 0.60002 0.59335 1.00000
  Hf4 Hf 0.73084 0.09657 0.82041 1.00000
  Hf5 Hf 0.23082 0.84331 0.19594 1.00000
  Hf6 Hf 0.23069 0.35639 0.45069 1.00000
  Hf7 Hf 0.23068 0.33621 0.95386 1.00000
  Hf8 Hf 0.23081 0.84888 0.70957 1.00000
  H1 H 0.73092 0.08366 0.05600 1.00000
  H2 H 0.23084 0.57322 0.95655 1.00000
  H3 H 0.23064 0.60337 0.45694 1.00000
  H4 H 0.23077 0.10120 0.45225 1.00000
  N1 N 0.23083 0.85605 0.95333 1.00000
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