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ScTiH6

Alexandria ALEX

Alex-ID: agm076204070 · Space group: P-6 (#174)

Basic Information

Formula
ScTiH6
Alex-ID
agm076204070
Elements
3
Sites
8
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
65.19
ų
Cell a
5.8337
Å
Cell b
4.9754
Å
Cell c
4.9644
Å
α angle
60.31
°
β angle
65.00
°
γ angle
31.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTiH6
Sc
1.00 · 12.5%
Ti
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.4835
eV/atom
Corrected total energy
-37.5325
eV
Raw total energy
-37.5325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
3.6176
Total magnetisation
0.1001
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

ScH3 TiH2 H2

Computed at

2025-06-26 22:55:22

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: agm076204070).

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 agm076204070
data_agm076204070
_cell_length_a     5.83366
_cell_length_b     4.97542
_cell_length_c     4.96436
_cell_angle_alpha  60.31306
_cell_angle_beta   64.99646
_cell_angle_gamma  31.38517
_cell_volume       65.19100
_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 0.15622 0.36354 0.36432 1.00000
  Ti1 Ti 0.65650 0.19845 0.69840 1.00000
  H1 H 0.15637 0.43896 0.74249 1.00000
  H2 H 0.65600 0.13105 0.36559 1.00000
  H3 H 0.15610 0.74239 0.91505 1.00000
  H4 H 0.15632 0.91209 0.43916 1.00000
  H5 H 0.65602 0.59800 0.62889 1.00000
  H6 H 0.65647 0.86552 0.09611 1.00000
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