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ScAl5H12

Alexandria ALEX

Alex-ID: agm006552131 · Space group: P-1 (#2)

Basic Information

Formula
ScAl5H12
Alex-ID
agm006552131
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.25
ų
Cell a
4.2364
Å
Cell b
5.4186
Å
Cell c
8.1081
Å
α angle
99.49
°
β angle
98.80
°
γ angle
64.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAl5H12
Sc
1.00 · 5.6%
Al
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
-0.0280
eV/atom
Corrected total energy
-64.4394
eV
Raw total energy
-64.4394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1671
eV
DOS at Fermi level
3.4731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_334_spg2

Decomposition

ScH3 AlH3 Al

Computed at

2024-02-26 10:34:37

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: agm006552131).

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 agm006552131
data_agm006552131
_cell_length_a     4.23639
_cell_length_b     5.41858
_cell_length_c     8.10812
_cell_angle_alpha  99.48771
_cell_angle_beta   98.80339
_cell_angle_gamma  64.69498
_cell_volume       165.24931
_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 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.18514 0.87379 0.32555 1.00000
  Al2 Al 0.81486 0.12621 0.67445 1.00000
  Al3 Al 0.46448 0.72643 0.76761 1.00000
  Al4 Al 0.53552 0.27357 0.23239 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.66053 0.32390 0.04734 1.00000
  H2 H 0.33947 0.67610 0.95266 1.00000
  H3 H 0.38831 0.38080 0.69986 1.00000
  H4 H 0.61169 0.61920 0.30014 1.00000
  H5 H 0.79282 0.22226 0.47345 1.00000
  H6 H 0.20718 0.77774 0.52655 1.00000
  H7 H 0.34801 0.13192 0.38952 1.00000
  H8 H 0.65199 0.86808 0.61048 1.00000
  H9 H 0.12581 0.53697 0.26993 1.00000
  H10 H 0.87419 0.46303 0.73007 1.00000
  H11 H 0.67948 0.89231 0.91063 1.00000
  H12 H 0.32052 0.10769 0.08937 1.00000
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