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HfV4N5

Alexandria ALEX

Alex-ID: agm060141606 · Space group: I4/m (#87)

Basic Information

Formula
HfV4N5
Alex-ID
agm060141606
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
95.48
ų
Cell a
5.2192
Å
Cell b
5.2192
Å
Cell c
5.2192
Å
α angle
99.19
°
β angle
99.19
°
γ angle
132.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfV4N5
Hf
1.00 · 10.0%
V
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-1.3302
eV/atom
Corrected total energy
-99.4919
eV
Raw total energy
-99.4919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3480
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C5_236_spg79

Decomposition

VN HfN

Computed at

2024-10-15 12:07:16.082533

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: agm060141606).

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 agm060141606
data_agm060141606
_cell_length_a     5.21919
_cell_length_b     5.21919
_cell_length_c     5.21919
_cell_angle_alpha  99.18770
_cell_angle_beta   99.18770
_cell_angle_gamma  132.89535
_cell_volume       95.47745
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.82607 0.41424 0.24031 1.00000
  V2 V 0.58576 0.82607 0.41183 1.00000
  V3 V 0.41424 0.17393 0.58817 1.00000
  V4 V 0.17393 0.58576 0.75969 1.00000
  N1 N 0.29980 0.88765 0.18746 1.00000
  N2 N 0.11235 0.29980 0.41215 1.00000
  N3 N 0.88765 0.70020 0.58785 1.00000
  N4 N 0.70020 0.11235 0.81254 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
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