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Sm3Sc3ReSn2

Alexandria ALEX

Alex-ID: agm033442808 · Space group: P-62m (#189)

Basic Information

Formula
Sm3Sc3ReSn2
Alex-ID
agm033442808
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
233.97
ų
Cell a
7.8337
Å
Cell b
7.8337
Å
Cell c
4.4025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Sc3ReSn2
Sm
3.00 · 33.3%
Sc
3.00 · 33.3%
Re
1.00 · 11.1%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4886
eV/atom
Corrected total energy
-58.0161
eV
Raw total energy
-58.0161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

SmScSn ScRe2 Sm Sc

Computed at

2025-01-29 07:50:44

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: agm033442808).

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 agm033442808
data_agm033442808
_cell_length_a     7.83374
_cell_length_b     7.83374
_cell_length_c     4.40251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       233.97483
_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 0.59634 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.59634 0.50000 1.00000
  Sm3 Sm 0.40366 0.40366 0.50000 1.00000
  Sc1 Sc 0.76947 0.76947 0.00000 1.00000
  Sc2 Sc 0.00000 0.23053 0.00000 1.00000
  Sc3 Sc 0.23053 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.66667 0.33333 0.00000 1.00000
  Sn2 Sn 0.33333 0.66667 0.00000 1.00000
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