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Sc2Al3Mo

Alexandria ALEX

Alex-ID: agm005844697 · Space group: R-3m (#166)

Basic Information

Formula
Sc2Al3Mo
Alex-ID
agm005844697
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.00
ų
Cell a
5.3717
Å
Cell b
5.3717
Å
Cell c
5.3524
Å
α angle
89.99
°
β angle
120.14
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al3Mo
Sc
2.00 · 33.3%
Al
3.00 · 50.0%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4258
eV/atom
Corrected total energy
-37.2857
eV
Raw total energy
-37.2857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.3676
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sc2Al3Mo

Computed at

2023-08-07 03:31:32.671890

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: agm005844697).

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 agm005844697
data_agm005844697
_cell_length_a     5.37172
_cell_length_b     5.37172
_cell_length_c     5.35237
_cell_angle_alpha  89.99122
_cell_angle_beta   120.14257
_cell_angle_gamma  119.98738
_cell_volume       109.00231
_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 0.74097 0.37067 0.11163 1.00000
  Sc2 Sc 0.25903 0.62933 0.88837 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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