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Hf7NbN8

Alexandria ALEX

Alex-ID: agm044250195 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Hf7NbN8
Alex-ID
agm044250195
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
185.78
ų
Cell a
6.4047
Å
Cell b
6.4047
Å
Cell c
6.4047
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7NbN8
Hf
7.00 · 43.8%
Nb
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-1.8461
eV/atom
Corrected total energy
-172.9009
eV
Raw total energy
-172.9009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

NbN HfN

Computed at

2024-10-15 07:24:17.132598

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: agm044250195).

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 agm044250195
data_agm044250195
_cell_length_a     6.40473
_cell_length_b     6.40473
_cell_length_c     6.40473
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       185.77533
_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 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Hf4 Hf 0.50000 0.50000 0.50000 1.00000
  Hf5 Hf 0.50000 0.00000 0.50000 1.00000
  Hf6 Hf 0.00000 0.00000 0.50000 1.00000
  Hf7 Hf 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.25534 0.74466 0.74466 1.00000
  N2 N 0.25534 0.25534 0.74466 1.00000
  N3 N 0.25000 0.25000 0.25000 1.00000
  N4 N 0.74466 0.25534 0.74466 1.00000
  N5 N 0.25534 0.74466 0.25534 1.00000
  N6 N 0.75000 0.75000 0.75000 1.00000
  N7 N 0.74466 0.74466 0.25534 1.00000
  N8 N 0.74466 0.25534 0.25534 1.00000
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