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Sc4In3

Alexandria ALEX

Alex-ID: agm007876012 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4In3
Alex-ID
agm007876012
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.83
ų
Cell a
3.2139
Å
Cell b
3.2139
Å
Cell c
15.6391
Å
α angle
84.11
°
β angle
95.89
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4In3
Sc
4.00 · 57.1%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.3637
eV/atom
Corrected total energy
-36.1809
eV
Raw total energy
-36.1809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.2329
Total magnetisation
1.0064
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Sc2In ScIn

Computed at

2025-06-27 10:00:00

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: agm007876012).

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 agm007876012
data_agm007876012
_cell_length_a     3.21386
_cell_length_b     3.21386
_cell_length_c     15.63906
_cell_angle_alpha  84.11497
_cell_angle_beta   95.88503
_cell_angle_gamma  89.98459
_cell_volume       159.82628
_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 0.42953 0.57047 0.35862 1.00000
  Sc2 Sc 0.57047 0.42953 0.64138 1.00000
  Sc3 Sc 0.28812 0.71188 0.07602 1.00000
  Sc4 Sc 0.71188 0.28812 0.92398 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.14068 0.85932 0.78191 1.00000
  In3 In 0.85932 0.14068 0.21809 1.00000
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