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SmScIn

Alexandria ALEX

Alex-ID: agm070257935 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SmScIn
Alex-ID
agm070257935
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.02
ų
Cell a
4.5348
Å
Cell b
4.5348
Å
Cell c
8.8189
Å
α angle
75.15
°
β angle
104.85
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmScIn
Sm
2.00 · 33.3%
Sc
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.3338
eV/atom
Corrected total energy
-29.6524
eV
Raw total energy
-29.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
5.4920
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Sc3In Sm4ScIn3

Computed at

2025-04-16 17:48:18

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: agm070257935).

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 agm070257935
data_agm070257935
_cell_length_a     4.53483
_cell_length_b     4.53483
_cell_length_c     8.81886
_cell_angle_alpha  75.14733
_cell_angle_beta   104.85267
_cell_angle_gamma  89.99445
_cell_volume       169.01976
_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
  Sm1 Sm 0.67052 0.32948 0.34212 1.00000
  Sm2 Sm 0.32948 0.67052 0.65788 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  In1 In 0.12806 0.87194 0.25718 1.00000
  In2 In 0.87194 0.12806 0.74282 1.00000
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