Navigation

HEAS Data Platform · Materials Science Database

Na2VWN4

Alexandria ALEX

Alex-ID: agm034367078 · Space group: I-4 (#82)

Basic Information

Formula
Na2VWN4
Alex-ID
agm034367078
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
119.41
ų
Cell a
5.7201
Å
Cell b
5.7201
Å
Cell c
5.7201
Å
α angle
125.57
°
β angle
125.57
°
γ angle
80.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2VWN4
Na
2.00 · 25.0%
V
1.00 · 12.5%
W
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.7798
eV/atom
Corrected total energy
-62.7584
eV
Raw total energy
-62.7584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1359
eV
DOS at Fermi level
2.3459
Total magnetisation
1.0114
μB

Additional Information

Prototype ID

ABC2D4_873_spg1

Decomposition

Na15W7N19 Na3W2N5 NaN3 VN

Computed at

2024-09-05 01:56:13.862646

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: agm034367078).

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 agm034367078
data_agm034367078
_cell_length_a     5.72009
_cell_length_b     5.72009
_cell_length_c     5.72009
_cell_angle_alpha  125.57416
_cell_angle_beta   125.57416
_cell_angle_gamma  80.58917
_cell_volume       119.40919
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  W1 W 0.25000 0.75000 0.50000 1.00000
  N1 N 0.52292 0.62099 0.39369 1.00000
  N2 N 0.87077 0.47708 0.09807 1.00000
  N3 N 0.37901 0.77270 0.90193 1.00000
  N4 N 0.22730 0.12923 0.60631 1.00000
Get direct link