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Hf4Nb3CrN8

Alexandria ALEX

Alex-ID: agm044683950 · Space group: R-3m (#166)

Basic Information

Formula
Hf4Nb3CrN8
Alex-ID
agm044683950
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.52
ų
Cell a
6.2721
Å
Cell b
6.2721
Å
Cell c
6.2721
Å
α angle
61.03
°
β angle
61.03
°
γ angle
61.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Nb3CrN8
Hf
4.00 · 25.0%
Nb
3.00 · 18.8%
Cr
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-1.4494
eV/atom
Corrected total energy
-166.4572
eV
Raw total energy
-166.4572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7949
Total magnetisation
1.8803
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Hf5N6 Cr2N NbN HfN

Computed at

2024-08-15 00:30:16.522152

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: agm044683950).

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 agm044683950
data_agm044683950
_cell_length_a     6.27207
_cell_length_b     6.27207
_cell_length_c     6.27207
_cell_angle_alpha  61.03004
_cell_angle_beta   61.03004
_cell_angle_gamma  61.03004
_cell_volume       178.51589
_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 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Hf4 Hf 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.24587 0.24587 0.75904 1.00000
  N2 N 0.24587 0.75904 0.24587 1.00000
  N3 N 0.24696 0.24696 0.24696 1.00000
  N4 N 0.75904 0.24587 0.24587 1.00000
  N5 N 0.24096 0.75413 0.75413 1.00000
  N6 N 0.75304 0.75304 0.75304 1.00000
  N7 N 0.75413 0.24096 0.75413 1.00000
  N8 N 0.75413 0.75413 0.24096 1.00000
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