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Hf2N2O

Alexandria ALEX

Alex-ID: agm005246776 · Space group: Cc (#9)

Basic Information

Formula
Hf2N2O
Alex-ID
agm005246776
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
126.88
ų
Cell a
5.4437
Å
Cell b
5.4437
Å
Cell c
5.8553
Å
α angle
61.76
°
β angle
61.76
°
γ angle
61.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2N2O
Hf
4.00 · 40.0%
N
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-2.4722
eV/atom
Corrected total energy
-106.2624
eV
Raw total energy
-104.8578
eV

Electronic Structure

Indirect band gap
2.5001
eV
Direct band gap
2.5001
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_57_spg9

Decomposition

Hf2N2O

Computed at

2023-04-21 07:09:08.101816

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: agm005246776).

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 agm005246776
data_agm005246776
_cell_length_a     5.44369
_cell_length_b     5.44369
_cell_length_c     5.85526
_cell_angle_alpha  61.76335
_cell_angle_beta   61.76335
_cell_angle_gamma  61.05285
_cell_volume       126.88336
_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 0.17166 0.63425 0.57234 1.00000
  Hf2 Hf 0.34924 0.87133 0.93000 1.00000
  Hf3 Hf 0.63425 0.17166 0.07234 1.00000
  Hf4 Hf 0.87133 0.34924 0.43000 1.00000
  N1 N 0.54099 0.44839 0.26506 1.00000
  N2 N 0.44839 0.54099 0.76506 1.00000
  N3 N 0.04571 0.24560 0.74720 1.00000
  N4 N 0.24560 0.04571 0.24720 1.00000
  O1 O 0.75129 0.94154 0.73541 1.00000
  O2 O 0.94154 0.75129 0.23541 1.00000
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