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ScV4N5

Alexandria ALEX

Alex-ID: agm059167151 · Space group: I4/mmm (#139)

Basic Information

Formula
ScV4N5
Alex-ID
agm059167151
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.28
ų
Cell a
10.8790
Å
Cell b
10.8790
Å
Cell c
10.8790
Å
α angle
164.38
°
β angle
164.38
°
γ angle
22.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScV4N5
Sc
1.00 · 10.0%
V
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
-1.3129
eV/atom
Corrected total energy
-95.6974
eV
Raw total energy
-95.6974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
5.5450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_457_spg12

Decomposition

VN ScN

Computed at

2024-10-14 23:41:14.651044

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: agm059167151).

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 agm059167151
data_agm059167151
_cell_length_a     10.87895
_cell_length_b     10.87895
_cell_length_c     10.87895
_cell_angle_alpha  164.38461
_cell_angle_beta   164.38461
_cell_angle_gamma  22.15295
_cell_volume       93.27510
_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 0.39243 0.39243 0.00000 1.00000
  V2 V 0.80336 0.80336 0.00000 1.00000
  V3 V 0.19664 0.19664 0.00000 1.00000
  V4 V 0.60757 0.60757 0.00000 1.00000
  N1 N 0.10296 0.10296 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.89704 0.89704 0.00000 1.00000
  N4 N 0.29723 0.29723 0.00000 1.00000
  N5 N 0.70277 0.70277 0.00000 1.00000
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