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YSc3(VN2)4

Alexandria ALEX

Alex-ID: agm043377313 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
YSc3(VN2)4
Alex-ID
agm043377313
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.06
ų
Cell a
6.1701
Å
Cell b
6.1701
Å
Cell c
6.1701
Å
α angle
59.73
°
β angle
59.73
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc3(VN2)4
Y
1.00 · 6.3%
Sc
3.00 · 18.8%
V
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-1.5546
eV/atom
Corrected total energy
-150.4251
eV
Raw total energy
-150.4251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
8.3381
Total magnetisation
0.6173
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

YN ScN VN

Computed at

2024-08-15 01:17:28.845066

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: agm043377313).

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 agm043377313
data_agm043377313
_cell_length_a     6.17009
_cell_length_b     6.17009
_cell_length_c     6.17009
_cell_angle_alpha  59.72528
_cell_angle_beta   59.72528
_cell_angle_gamma  59.72528
_cell_volume       165.05942
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  V4 V 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75203 0.23682 0.23682 1.00000
  N2 N 0.23682 0.75203 0.23682 1.00000
  N3 N 0.25577 0.25577 0.25577 1.00000
  N4 N 0.23682 0.23682 0.75203 1.00000
  N5 N 0.76318 0.76318 0.24797 1.00000
  N6 N 0.74423 0.74423 0.74423 1.00000
  N7 N 0.76318 0.24797 0.76318 1.00000
  N8 N 0.24797 0.76318 0.76318 1.00000
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