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HEAS Data Platform · Materials Science Database

ScVN3

Alexandria ALEX

Alex-ID: agm002292804 · Space group: P-1 (#2)

Basic Information

Formula
ScVN3
Alex-ID
agm002292804
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.21
ų
Cell a
6.4383
Å
Cell b
6.2681
Å
Cell c
6.7355
Å
α angle
146.96
°
β angle
62.41
°
γ angle
127.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScVN3
Sc
2.00 · 20.0%
N
6.00 · 60.0%
V
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2273
eV/atom
Formation energy
-1.1561
eV/atom
Corrected total energy
-90.1756
eV
Raw total energy
-90.1756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
3.4919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_261_spg2

Decomposition

VN N2 ScN

Computed at

2019-01-08 23:59:35

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: agm002292804).

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 agm002292804
data_agm002292804
_cell_length_a     6.43826
_cell_length_b     6.26812
_cell_length_c     6.73546
_cell_angle_alpha  146.96096
_cell_angle_beta   62.40735
_cell_angle_gamma  127.32304
_cell_volume       117.21123
_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 0.69761 0.43351 0.59356 1.00000
  Sc2 Sc 0.27939 0.81145 0.90273 1.00000
  N1 N 0.05025 0.80920 0.54434 1.00000
  N2 N 0.52769 0.53238 0.44643 1.00000
  N3 N 0.92674 0.43575 0.95195 1.00000
  N4 N 0.44931 0.71259 0.04987 1.00000
  N5 N 0.97606 0.19226 0.39832 1.00000
  N6 N 0.00097 0.05274 0.09797 1.00000
  V1 V 0.13573 0.40376 0.04917 1.00000
  V2 V 0.84126 0.84120 0.44712 1.00000
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