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Sm(ScIn2)2

Alexandria ALEX

Alex-ID: agm035214636 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm(ScIn2)2
Alex-ID
agm035214636
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
174.02
ų
Cell a
6.1339
Å
Cell b
6.1339
Å
Cell c
6.1339
Å
α angle
104.99
°
β angle
104.99
°
γ angle
118.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(ScIn2)2
Sm
1.00 · 14.3%
Sc
2.00 · 28.6%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.4183
eV/atom
Corrected total energy
-31.3934
eV
Raw total energy
-31.3934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1693
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

Sm3In5 SmIn3 ScIn

Computed at

2025-04-19 03:55:50

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: agm035214636).

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 agm035214636
data_agm035214636
_cell_length_a     6.13386
_cell_length_b     6.13386
_cell_length_c     6.13386
_cell_angle_alpha  104.99006
_cell_angle_beta   104.99006
_cell_angle_gamma  118.86170
_cell_volume       174.02487
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.75000 0.25000 0.50000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  In1 In 0.69946 0.30054 0.00000 1.00000
  In2 In 0.69946 0.69946 0.39893 1.00000
  In3 In 0.30054 0.30054 0.60107 1.00000
  In4 In 0.30054 0.69946 0.00000 1.00000
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