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Sc8AlIn2

Alexandria ALEX

Alex-ID: agm003536041 · Space group: C2/m (#12)

Basic Information

Formula
Sc8AlIn2
Alex-ID
agm003536041
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.32
ų
Cell a
5.1371
Å
Cell b
8.1594
Å
Cell c
8.1594
Å
α angle
120.00
°
β angle
103.80
°
γ angle
103.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8AlIn2
Sc
8.00 · 72.7%
Al
1.00 · 9.1%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1923
eV/atom
Formation energy
-0.1155
eV/atom
Corrected total energy
-61.2076
eV
Raw total energy
-61.2076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.3636
Total magnetisation
0.5505
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

Sc3In Sc2Al

Computed at

2022-03-13 16:58:11.318423

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: agm003536041).

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 agm003536041
data_agm003536041
_cell_length_a     5.13705
_cell_length_b     8.15938
_cell_length_c     8.15938
_cell_angle_alpha  120.00020
_cell_angle_beta   103.79629
_cell_angle_gamma  103.79629
_cell_volume       260.32405
_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 0.86536 0.89745 0.67383 1.00000
  Sc2 Sc 0.86536 0.67383 0.89745 1.00000
  Sc3 Sc 0.29827 0.60235 0.60235 1.00000
  Sc4 Sc 0.50000 0.79469 0.20531 1.00000
  Sc5 Sc 0.50000 0.20531 0.79469 1.00000
  Sc6 Sc 0.70173 0.39765 0.39765 1.00000
  Sc7 Sc 0.13464 0.32617 0.10255 1.00000
  Sc8 Sc 0.13464 0.10255 0.32617 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.30437 0.69563 1.00000
  In2 In 0.00000 0.69563 0.30437 1.00000
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