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HfH7N2

Alexandria ALEX

Alex-ID: agm006207693 · Space group: P1 (#1)

Basic Information

Formula
HfH7N2
Alex-ID
agm006207693
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.06
ų
Cell a
6.2590
Å
Cell b
3.2178
Å
Cell c
7.6586
Å
α angle
124.53
°
β angle
94.38
°
γ angle
71.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfH7N2
H
7.00 · 70.0%
Hf
1.00 · 10.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3981
eV/atom
Formation energy
-0.2648
eV/atom
Corrected total energy
-51.1844
eV
Raw total energy
-51.1844
eV

Electronic Structure

Indirect band gap
0.2285
eV
Direct band gap
0.3684
eV
DOS at Fermi level
1.1481
Total magnetisation
0.9818
μB

Additional Information

Prototype ID

AB2C7_1621_spg1

Decomposition

HfHN H9N H3N

Computed at

2023-12-25 23:10:01

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: agm006207693).

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 agm006207693
data_agm006207693
_cell_length_a     6.25896
_cell_length_b     3.21778
_cell_length_c     7.65860
_cell_angle_alpha  124.53441
_cell_angle_beta   94.38444
_cell_angle_gamma  71.08658
_cell_volume       119.05855
_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
  H1 H 0.60068 0.38512 0.49718 1.00000
  H2 H 0.07181 0.91114 0.38139 1.00000
  H3 H 0.61294 0.46104 0.22263 1.00000
  H4 H 0.34145 0.55522 0.87406 1.00000
  H5 H 0.56903 0.42942 0.12234 1.00000
  H6 H 0.51827 0.60740 0.59785 1.00000
  H7 H 0.78474 0.22845 0.73887 1.00000
  Hf1 Hf 0.04157 0.92339 0.00377 1.00000
  N1 N 0.90657 0.28661 0.83956 1.00000
  N2 N 0.05293 0.71221 0.22236 1.00000
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