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V5As2N

Alexandria ALEX

Alex-ID: agm003474445 · Space group: Cmcm (#63)

Basic Information

Formula
V5As2N
Alex-ID
agm003474445
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
253.54
ų
Cell a
4.0681
Å
Cell b
6.5280
Å
Cell c
10.0475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5As2N
V
10.00 · 62.5%
As
4.00 · 25.0%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4658
eV/atom
Formation energy
-0.2594
eV/atom
Corrected total energy
-129.8388
eV
Raw total energy
-129.8387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
11.6477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_443_spg63

Decomposition

V3As V2N V5As4

Computed at

2022-02-22 13:28:56.644380

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: agm003474445).

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 agm003474445
data_agm003474445
_cell_length_a     4.06808
_cell_length_b     6.52804
_cell_length_c     10.04748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.15478
_cell_volume       253.54402
_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
  V1 V 0.91322 0.82643 0.87189 1.00000
  V2 V 0.91322 0.82643 0.62811 1.00000
  V3 V 0.27743 0.55486 0.43521 1.00000
  V4 V 0.27743 0.55486 0.06479 1.00000
  V5 V 0.71472 0.42943 0.25000 1.00000
  V6 V 0.28528 0.57057 0.75000 1.00000
  V7 V 0.72257 0.44514 0.56479 1.00000
  V8 V 0.72257 0.44514 0.93521 1.00000
  V9 V 0.08678 0.17357 0.12811 1.00000
  V10 V 0.08678 0.17357 0.37189 1.00000
  As1 As 0.88721 0.77442 0.38857 1.00000
  As2 As 0.88721 0.77442 0.11143 1.00000
  As3 As 0.11279 0.22558 0.61143 1.00000
  As4 As 0.11279 0.22558 0.88857 1.00000
  N1 N 0.78645 0.57290 0.75000 1.00000
  N2 N 0.21355 0.42710 0.25000 1.00000
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