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MgSc(AlH4)2

Alexandria ALEX

Alex-ID: agm007455757 · Space group: P-1 (#2)

Basic Information

Formula
MgSc(AlH4)2
Alex-ID
agm007455757
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.89
ų
Cell a
5.0455
Å
Cell b
4.9270
Å
Cell c
5.0107
Å
α angle
81.09
°
β angle
76.10
°
γ angle
74.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc(AlH4)2
Mg
1.00 · 8.3%
Sc
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.1830
eV/atom
Corrected total energy
-43.5315
eV
Raw total energy
-43.5315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

ScH3 MgH2 Al AlH3

Computed at

2024-02-08 04:03:11

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: agm007455757).

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 agm007455757
data_agm007455757
_cell_length_a     5.04554
_cell_length_b     4.92704
_cell_length_c     5.01068
_cell_angle_alpha  81.09453
_cell_angle_beta   76.10077
_cell_angle_gamma  74.35404
_cell_volume       115.89472
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.43962 0.77025 0.41879 1.00000
  Al2 Al 0.56038 0.22975 0.58121 1.00000
  H1 H 0.22697 0.26225 0.80516 1.00000
  H2 H 0.63222 0.85384 0.66234 1.00000
  H3 H 0.77303 0.73775 0.19484 1.00000
  H4 H 0.36778 0.14616 0.33766 1.00000
  H5 H 0.25530 0.71593 0.18583 1.00000
  H6 H 0.74470 0.28407 0.81417 1.00000
  H7 H 0.12033 0.79593 0.67248 1.00000
  H8 H 0.87967 0.20407 0.32752 1.00000
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