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HEAS Data Platform · Materials Science Database

ScAlNiH5

Alexandria ALEX

Alex-ID: agm006800528 · Space group: C2/c (#15)

Basic Information

Formula
ScAlNiH5
Alex-ID
agm006800528
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
138.79
ų
Cell a
4.7806
Å
Cell b
4.7806
Å
Cell c
6.6689
Å
α angle
73.44
°
β angle
106.56
°
γ angle
87.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAlNiH5
Sc
2.00 · 12.5%
Al
2.00 · 12.5%
Ni
2.00 · 12.5%
H
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3214
eV/atom
Formation energy
-0.1538
eV/atom
Corrected total energy
-66.5806
eV
Raw total energy
-66.5806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.6315
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABCD5_227_spg15

Decomposition

ScH3 H2 AlNi

Computed at

2025-04-29 16:57:30

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: agm006800528).

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 agm006800528
data_agm006800528
_cell_length_a     4.78061
_cell_length_b     4.78061
_cell_length_c     6.66885
_cell_angle_alpha  73.43520
_cell_angle_beta   106.56480
_cell_angle_gamma  87.67997
_cell_volume       138.78820
_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 0.41673 0.41673 0.75000 1.00000
  Sc2 Sc 0.58327 0.58327 0.25000 1.00000
  Al1 Al 0.99570 0.99570 0.75000 1.00000
  Al2 Al 0.00430 0.00430 0.25000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  H1 H 0.72316 0.72316 0.75000 1.00000
  H2 H 0.27684 0.27684 0.25000 1.00000
  H3 H 0.72099 0.33948 0.06457 1.00000
  H4 H 0.27901 0.66052 0.93543 1.00000
  H5 H 0.33948 0.72099 0.43543 1.00000
  H6 H 0.66052 0.27901 0.56457 1.00000
  H7 H 0.21520 0.13152 0.58487 1.00000
  H8 H 0.78480 0.86848 0.41513 1.00000
  H9 H 0.13152 0.21520 0.91513 1.00000
  H10 H 0.86848 0.78480 0.08487 1.00000
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