Navigation

HEAS Data Platform · Materials Science Database

Sc3VH

Alexandria ALEX

Alex-ID: agm073030296 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sc3VH
Alex-ID
agm073030296
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
171.09
ų
Cell a
6.3674
Å
Cell b
6.3674
Å
Cell c
4.8727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3VH
Sc
6.00 · 60.0%
V
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
-0.0468
eV/atom
Corrected total energy
-63.1741
eV
Raw total energy
-63.1741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8194
Total magnetisation
1.5609
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Sc V ScH2

Computed at

2024-10-29 03:06:07

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: agm073030296).

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 agm073030296
data_agm073030296
_cell_length_a     6.36741
_cell_length_b     6.36741
_cell_length_c     4.87273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       171.09176
_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 0.17339 0.34678 0.75000 1.00000
  Sc2 Sc 0.82661 0.65322 0.25000 1.00000
  Sc3 Sc 0.82661 0.17339 0.25000 1.00000
  Sc4 Sc 0.17339 0.82661 0.75000 1.00000
  Sc5 Sc 0.65322 0.82661 0.75000 1.00000
  Sc6 Sc 0.34678 0.17339 0.25000 1.00000
  V1 V 0.33333 0.66667 0.25000 1.00000
  V2 V 0.66667 0.33333 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
Get direct link