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Sc4VH10

Alexandria ALEX

Alex-ID: agm006524901 · Space group: R-3m (#166)

Basic Information

Formula
Sc4VH10
Alex-ID
agm006524901
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.97
ų
Cell a
13.3616
Å
Cell b
13.3616
Å
Cell c
13.3616
Å
α angle
14.26
°
β angle
14.26
°
γ angle
14.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4VH10
Sc
4.00 · 26.7%
V
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.6387
eV/atom
Corrected total energy
-76.4224
eV
Raw total energy
-76.4224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4854
Total magnetisation
1.3783
μB

Additional Information

Prototype ID

AB4C10_58_spg166

Decomposition

VH2 ScH2

Computed at

2024-02-26 10:33:59

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: agm006524901).

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 agm006524901
data_agm006524901
_cell_length_a     13.36156
_cell_length_b     13.36156
_cell_length_c     13.36156
_cell_angle_alpha  14.25855
_cell_angle_beta   14.25855
_cell_angle_gamma  14.25855
_cell_volume       125.96772
_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 0.39635 0.39635 0.39635 1.00000
  Sc2 Sc 0.79849 0.79849 0.79849 1.00000
  Sc3 Sc 0.20151 0.20151 0.20151 1.00000
  Sc4 Sc 0.60365 0.60365 0.60365 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95470 0.95470 0.95470 1.00000
  H2 H 0.14952 0.14952 0.14952 1.00000
  H3 H 0.55221 0.55221 0.55221 1.00000
  H4 H 0.34429 0.34429 0.34429 1.00000
  H5 H 0.74687 0.74687 0.74687 1.00000
  H6 H 0.65571 0.65571 0.65571 1.00000
  H7 H 0.85048 0.85048 0.85048 1.00000
  H8 H 0.25313 0.25313 0.25313 1.00000
  H9 H 0.04530 0.04530 0.04530 1.00000
  H10 H 0.44779 0.44779 0.44779 1.00000
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