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HfNb2N5

Alexandria ALEX

Alex-ID: agm069493382 · Space group: Cmcm (#63)

Basic Information

Formula
HfNb2N5
Alex-ID
agm069493382
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
218.80
ų
Cell a
5.5623
Å
Cell b
5.5623
Å
Cell c
10.6452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNb2N5
Hf
2.00 · 12.5%
Nb
4.00 · 25.0%
N
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-1.0833
eV/atom
Corrected total energy
-157.0438
eV
Raw total energy
-157.0438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
11.2393
Total magnetisation
0.8831
μB

Additional Information

Prototype ID

AB2C5_2_spg63

Decomposition

Nb5N6 Hf3N4 N2

Computed at

2024-10-14 23:10:05.161845

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: agm069493382).

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 agm069493382
data_agm069493382
_cell_length_a     5.56232
_cell_length_b     5.56232
_cell_length_c     10.64521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.37014
_cell_volume       218.79665
_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 0.70368 0.29632 0.25000 1.00000
  Hf2 Hf 0.29632 0.70368 0.75000 1.00000
  Nb1 Nb 0.63078 0.36922 0.93670 1.00000
  Nb2 Nb 0.63078 0.36922 0.56330 1.00000
  Nb3 Nb 0.36922 0.63078 0.06330 1.00000
  Nb4 Nb 0.36922 0.63078 0.43670 1.00000
  N1 N 0.54679 0.45321 0.38318 1.00000
  N2 N 0.54679 0.45321 0.11682 1.00000
  N3 N 0.19007 0.80993 0.93010 1.00000
  N4 N 0.19007 0.80993 0.56990 1.00000
  N5 N 0.72147 0.27853 0.75000 1.00000
  N6 N 0.27853 0.72147 0.25000 1.00000
  N7 N 0.80993 0.19007 0.06990 1.00000
  N8 N 0.80993 0.19007 0.43010 1.00000
  N9 N 0.45321 0.54679 0.61682 1.00000
  N10 N 0.45321 0.54679 0.88318 1.00000
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