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Sc2Al2H5

Alexandria ALEX

Alex-ID: agm007189595 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Al2H5
Alex-ID
agm007189595
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.97
ų
Cell a
5.6066
Å
Cell b
5.6066
Å
Cell c
5.0207
Å
α angle
90.45
°
β angle
89.55
°
γ angle
146.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al2H5
Sc
2.00 · 22.2%
Al
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
-0.3487
eV/atom
Corrected total energy
-39.4914
eV
Raw total energy
-39.4914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_378_spg12

Decomposition

ScH3 Al ScH2

Computed at

2025-05-27 17:12:50

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: agm007189595).

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 agm007189595
data_agm007189595
_cell_length_a     5.60661
_cell_length_b     5.60661
_cell_length_c     5.02072
_cell_angle_alpha  90.45419
_cell_angle_beta   89.54581
_cell_angle_gamma  146.55662
_cell_volume       86.97443
_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 0.83284 0.16716 0.26453 1.00000
  Sc2 Sc 0.16716 0.83284 0.73547 1.00000
  Al1 Al 0.56171 0.43829 0.27888 1.00000
  Al2 Al 0.43829 0.56171 0.72112 1.00000
  H1 H 0.67694 0.32306 0.01339 1.00000
  H2 H 0.32306 0.67694 0.98661 1.00000
  H3 H 0.78350 0.21650 0.64566 1.00000
  H4 H 0.21650 0.78350 0.35434 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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