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AlVN2

Alexandria ALEX

Alex-ID: agm005253632 · Space group: Pna2_1 (#33)

Basic Information

Formula
AlVN2
Alex-ID
agm005253632
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
180.02
ų
Cell a
5.0228
Å
Cell b
5.5520
Å
Cell c
6.4555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlVN2
Al
4.00 · 25.0%
V
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3797
eV/atom
Formation energy
-1.0953
eV/atom
Corrected total energy
-132.6019
eV
Raw total energy
-132.6019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
5.8659
Total magnetisation
8.0155
μB

Additional Information

Prototype ID

ABC2_123_spg33

Decomposition

VN AlN

Computed at

2023-05-07 07:44:04.191632

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: agm005253632).

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 agm005253632
data_agm005253632
_cell_length_a     5.02284
_cell_length_b     5.55202
_cell_length_c     6.45552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.02471
_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
  Al1 Al 0.00170 0.58027 0.37524 1.00000
  Al2 Al 0.50170 0.41973 0.62476 1.00000
  Al3 Al 0.50170 0.91973 0.87524 1.00000
  Al4 Al 0.00170 0.08027 0.12476 1.00000
  V1 V 0.99335 0.58022 0.87813 1.00000
  V2 V 0.49335 0.41978 0.12187 1.00000
  V3 V 0.49335 0.91978 0.37813 1.00000
  V4 V 0.99335 0.08022 0.62187 1.00000
  N1 N 0.38238 0.57757 0.38076 1.00000
  N2 N 0.88238 0.42243 0.61924 1.00000
  N3 N 0.88238 0.92243 0.88076 1.00000
  N4 N 0.38238 0.07757 0.11924 1.00000
  N5 N 0.39257 0.59338 0.86390 1.00000
  N6 N 0.89257 0.40662 0.13610 1.00000
  N7 N 0.89257 0.90662 0.36390 1.00000
  N8 N 0.39257 0.09338 0.63610 1.00000
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