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Sc3AlIn2

Alexandria ALEX

Alex-ID: agm034653462 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3AlIn2
Alex-ID
agm034653462
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
128.85
ų
Cell a
7.9055
Å
Cell b
7.9055
Å
Cell c
3.4263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3AlIn2
Sc
3.00 · 50.0%
Al
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.3952
eV/atom
Corrected total energy
-30.6504
eV
Raw total energy
-30.6504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
3.6966
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

ScAl ScIn

Computed at

2025-04-13 15:02:08

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: agm034653462).

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 agm034653462
data_agm034653462
_cell_length_a     7.90546
_cell_length_b     7.90546
_cell_length_c     3.42632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.00449
_cell_volume       128.85488
_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 0.34083 0.65917 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.65917 0.34083 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  In1 In 0.83007 0.16993 0.00000 1.00000
  In2 In 0.16993 0.83007 0.00000 1.00000
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