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Sc4VH14

Alexandria ALEX

Alex-ID: agm090790163 · Space group: I4/m (#87)

Basic Information

Formula
Sc4VH14
Alex-ID
agm090790163
Elements
3
Sites
19
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
128.11
ų
Cell a
5.8317
Å
Cell b
5.8317
Å
Cell c
5.8317
Å
α angle
98.14
°
β angle
98.14
°
γ angle
135.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4VH14
Sc
4.00 · 21.1%
V
1.00 · 5.3%
H
14.00 · 73.7%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.4798
eV/atom
Corrected total energy
-88.9179
eV
Raw total energy
-88.9179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6778
Total magnetisation
1.6226
μB

Additional Information

Prototype ID

AB4C14_13_spg2

Decomposition

ScH3 VH2

Computed at

2025-05-26 18:04:43

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: agm090790163).

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 agm090790163
data_agm090790163
_cell_length_a     5.83170
_cell_length_b     5.83170
_cell_length_c     5.83170
_cell_angle_alpha  98.13826
_cell_angle_beta   98.13826
_cell_angle_gamma  135.79711
_cell_volume       128.11418
_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 0.39472 0.79475 0.18947 1.00000
  Sc2 Sc 0.60528 0.20525 0.81053 1.00000
  Sc3 Sc 0.20525 0.39472 0.59996 1.00000
  Sc4 Sc 0.79475 0.60528 0.40004 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.32021 0.41877 0.25808 1.00000
  H2 H 0.67979 0.58123 0.74192 1.00000
  H3 H 0.06213 0.32021 0.90144 1.00000
  H4 H 0.93787 0.67979 0.09856 1.00000
  H5 H 0.16069 0.06213 0.74192 1.00000
  H6 H 0.83931 0.93787 0.25808 1.00000
  H7 H 0.41877 0.16069 0.09856 1.00000
  H8 H 0.58123 0.83931 0.90144 1.00000
  H9 H 0.85506 0.31600 0.17106 1.00000
  H10 H 0.14494 0.68400 0.82894 1.00000
  H11 H 0.68400 0.85506 0.53906 1.00000
  H12 H 0.31600 0.14494 0.46094 1.00000
  H13 H 0.25000 0.75000 0.50000 1.00000
  H14 H 0.75000 0.25000 0.50000 1.00000
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