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Hf8HN3

Alexandria ALEX

Alex-ID: agm006489482 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf8HN3
Alex-ID
agm006489482
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.15
ų
Cell a
6.3790
Å
Cell b
6.3790
Å
Cell c
6.3790
Å
α angle
60.63
°
β angle
60.63
°
γ angle
60.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8HN3
Hf
8.00 · 66.7%
H
1.00 · 8.3%
N
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-1.0329
eV/atom
Corrected total energy
-119.1191
eV
Raw total energy
-119.1191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_252_spg12

Decomposition

Hf3N Hf2HN

Computed at

2024-03-01 20:33:05.827740

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: agm006489482).

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 agm006489482
data_agm006489482
_cell_length_a     6.37904
_cell_length_b     6.37904
_cell_length_c     6.37904
_cell_angle_alpha  60.62672
_cell_angle_beta   60.62672
_cell_angle_gamma  60.62672
_cell_volume       186.14595
_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 0.74779 0.74779 0.74779 1.00000
  Hf2 Hf 0.25221 0.25221 0.25221 1.00000
  Hf3 Hf 0.24925 0.24925 0.74691 1.00000
  Hf4 Hf 0.24925 0.74691 0.24925 1.00000
  Hf5 Hf 0.74691 0.24925 0.24925 1.00000
  Hf6 Hf 0.25309 0.75075 0.75075 1.00000
  Hf7 Hf 0.75075 0.25309 0.75075 1.00000
  Hf8 Hf 0.75075 0.75075 0.25309 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
  N3 N 0.50000 0.50000 0.00000 1.00000
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