Navigation

HEAS Data Platform · Materials Science Database

Hf6H2N3

Alexandria ALEX

Alex-ID: agm006343383 · Space group: C2/m (#12)

Basic Information

Formula
Hf6H2N3
Alex-ID
agm006343383
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.77
ų
Cell a
5.5771
Å
Cell b
5.5771
Å
Cell c
5.5443
Å
α angle
80.37
°
β angle
80.37
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6H2N3
Hf
6.00 · 54.5%
H
2.00 · 18.2%
N
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-1.1999
eV/atom
Corrected total energy
-103.2567
eV
Raw total energy
-103.2567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Hf3N2 Hf3N Hf2HN

Computed at

2024-02-23 23:46:13

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: agm006343383).

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 agm006343383
data_agm006343383
_cell_length_a     5.57713
_cell_length_b     5.57713
_cell_length_c     5.54428
_cell_angle_alpha  80.36984
_cell_angle_beta   80.36984
_cell_angle_gamma  119.98034
_cell_volume       140.77326
_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 0.41377 0.08214 0.25983 1.00000
  Hf2 Hf 0.74506 0.74506 0.26079 1.00000
  Hf3 Hf 0.08214 0.41377 0.25983 1.00000
  Hf4 Hf 0.25494 0.25494 0.73921 1.00000
  Hf5 Hf 0.58623 0.91786 0.74017 1.00000
  Hf6 Hf 0.91786 0.58623 0.74017 1.00000
  H1 H 0.16655 0.83345 0.00000 1.00000
  H2 H 0.83345 0.16655 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.33246 0.66754 0.50000 1.00000
  N3 N 0.66754 0.33246 0.50000 1.00000
Get direct link