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ScV2N3

Alexandria ALEX

Alex-ID: agm017674342 · Space group: Immm (#71)

Basic Information

Formula
ScV2N3
Alex-ID
agm017674342
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
57.45
ų
Cell a
5.2375
Å
Cell b
5.2375
Å
Cell c
5.2375
Å
α angle
146.98
°
β angle
132.25
°
γ angle
59.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScV2N3
Sc
1.00 · 16.7%
V
2.00 · 33.3%
N
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-1.4388
eV/atom
Corrected total energy
-57.0590
eV
Raw total energy
-57.0590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.0919
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

VN ScN

Computed at

2024-06-27 07:22:49.241553

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: agm017674342).

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 agm017674342
data_agm017674342
_cell_length_a     5.23749
_cell_length_b     5.23749
_cell_length_c     5.23749
_cell_angle_alpha  146.98319
_cell_angle_beta   132.24755
_cell_angle_gamma  59.27981
_cell_volume       57.44881
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  V1 V 0.32737 0.32737 0.00000 1.00000
  V2 V 0.67263 0.67263 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.82646 0.32646 0.50000 1.00000
  N3 N 0.17354 0.67354 0.50000 1.00000
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