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MgSc4Al3

Alexandria ALEX

Alex-ID: agm036428097 · Space group: R-3m (#166)

Basic Information

Formula
MgSc4Al3
Alex-ID
agm036428097
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.42
ų
Cell a
8.3890
Å
Cell b
8.3890
Å
Cell c
8.3890
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc4Al3
Mg
1.00 · 12.5%
Sc
4.00 · 50.0%
Al
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.3728
eV/atom
Corrected total energy
-41.1400
eV
Raw total energy
-41.1400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

MgSc3Al2 MgSc6Al5

Computed at

2025-07-01 05:05:28

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: agm036428097).

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 agm036428097
data_agm036428097
_cell_length_a     8.38905
_cell_length_b     8.38905
_cell_length_c     8.38905
_cell_angle_alpha  33.52682
_cell_angle_beta   33.52682
_cell_angle_gamma  33.52682
_cell_volume       160.41770
_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 0.62218 0.62218 0.62218 1.00000
  Sc2 Sc 0.12723 0.12723 0.12723 1.00000
  Sc3 Sc 0.87277 0.87277 0.87277 1.00000
  Sc4 Sc 0.37782 0.37782 0.37782 1.00000
  Al1 Al 0.25371 0.25371 0.25371 1.00000
  Al2 Al 0.74629 0.74629 0.74629 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
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