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Sc4NbH10

Alexandria ALEX

Alex-ID: agm006524933 · Space group: R-3m (#166)

Basic Information

Formula
Sc4NbH10
Alex-ID
agm006524933
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
130.13
ų
Cell a
13.6053
Å
Cell b
13.6053
Å
Cell c
13.6053
Å
α angle
14.10
°
β angle
14.10
°
γ angle
14.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4NbH10
Sc
4.00 · 26.7%
Nb
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.6672
eV/atom
Corrected total energy
-77.8019
eV
Raw total energy
-77.8019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3833
Total magnetisation
0.6890
μB

Additional Information

Prototype ID

AB4C10_58_spg166

Decomposition

Sc3NbH8 ScH2

Computed at

2024-04-21 22:57:56.622721

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: agm006524933).

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 agm006524933
data_agm006524933
_cell_length_a     13.60526
_cell_length_b     13.60526
_cell_length_c     13.60526
_cell_angle_alpha  14.10221
_cell_angle_beta   14.10221
_cell_angle_gamma  14.10221
_cell_volume       130.13064
_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 0.39922 0.39922 0.39922 1.00000
  Sc2 Sc 0.79942 0.79942 0.79942 1.00000
  Sc3 Sc 0.20058 0.20058 0.20058 1.00000
  Sc4 Sc 0.60078 0.60078 0.60078 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95212 0.95212 0.95212 1.00000
  H2 H 0.14975 0.14975 0.14975 1.00000
  H3 H 0.55078 0.55078 0.55078 1.00000
  H4 H 0.34758 0.34758 0.34758 1.00000
  H5 H 0.74862 0.74862 0.74862 1.00000
  H6 H 0.65242 0.65242 0.65242 1.00000
  H7 H 0.85025 0.85025 0.85025 1.00000
  H8 H 0.25138 0.25138 0.25138 1.00000
  H9 H 0.04788 0.04788 0.04788 1.00000
  H10 H 0.44922 0.44922 0.44922 1.00000
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