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Hf2VN3

Alexandria ALEX

Alex-ID: agm034941815 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hf2VN3
Alex-ID
agm034941815
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.16
ų
Cell a
6.9840
Å
Cell b
6.9840
Å
Cell c
6.2374
Å
α angle
78.79
°
β angle
78.79
°
γ angle
26.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2VN3
Hf
4.00 · 33.3%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-1.6697
eV/atom
Corrected total energy
-125.8021
eV
Raw total energy
-125.8021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
3.5016
Total magnetisation
2.8634
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

VN HfN

Computed at

2024-10-22 11:19:26.242636

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: agm034941815).

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 agm034941815
data_agm034941815
_cell_length_a     6.98395
_cell_length_b     6.98395
_cell_length_c     6.23737
_cell_angle_alpha  78.79338
_cell_angle_beta   78.79338
_cell_angle_gamma  26.10189
_cell_volume       131.16174
_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 0.82694 0.82694 0.81921 1.00000
  Hf3 Hf 0.17306 0.17306 0.18079 1.00000
  Hf4 Hf 0.50000 0.50000 0.00000 1.00000
  V1 V 0.83650 0.83650 0.32603 1.00000
  V2 V 0.16350 0.16350 0.67397 1.00000
  N1 N 0.33418 0.33418 0.07683 1.00000
  N2 N 0.66995 0.66995 0.42929 1.00000
  N3 N 0.66582 0.66582 0.92317 1.00000
  N4 N 0.99725 0.99725 0.75023 1.00000
  N5 N 0.00275 0.00275 0.24977 1.00000
  N6 N 0.33005 0.33005 0.57071 1.00000
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