Navigation

HEAS Data Platform · Materials Science Database

Sc4In

Alexandria ALEX

Alex-ID: agm005544449 · Space group: Imma (#74)

Basic Information

Formula
Sc4In
Alex-ID
agm005544449
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
232.78
ų
Cell a
4.8703
Å
Cell b
6.2801
Å
Cell c
8.5855
Å
α angle
111.45
°
β angle
106.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4In
Sc
8.00 · 80.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.1593
eV/atom
Corrected total energy
-57.7847
eV
Raw total energy
-57.7847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
16.0887
Total magnetisation
0.5941
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

Sc3In Sc

Computed at

2023-05-29 02:22:23.109219

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: agm005544449).

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 agm005544449
data_agm005544449
_cell_length_a     4.87028
_cell_length_b     6.28007
_cell_length_c     8.58555
_cell_angle_alpha  111.45280
_cell_angle_beta   106.47712
_cell_angle_gamma  90.00000
_cell_volume       232.77666
_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 0.10672 0.35672 0.21345 1.00000
  Sc2 Sc 0.89328 0.64328 0.78655 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Sc5 Sc 0.69710 0.19803 0.39421 1.00000
  Sc6 Sc 0.30290 0.80197 0.60579 1.00000
  Sc7 Sc 0.30290 0.30382 0.60579 1.00000
  Sc8 Sc 0.69710 0.69618 0.39421 1.00000
  In1 In 0.88945 0.13945 0.77889 1.00000
  In2 In 0.11055 0.86055 0.22111 1.00000
Get direct link