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Sm5Sc2Sn5

Alexandria ALEX

Alex-ID: agm003373786 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Sc2Sn5
Alex-ID
agm003373786
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.32
ų
Cell a
4.7226
Å
Cell b
6.6868
Å
Cell c
13.1618
Å
α angle
114.88
°
β angle
90.00
°
γ angle
110.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Sc2Sn5
Sm
5.00 · 41.7%
Sc
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
-0.5351
eV/atom
Corrected total energy
-62.7165
eV
Raw total energy
-62.7165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_78_spg12

Decomposition

Sm5Sn3 Sm2Sc3Sn4 Sm5Sn4

Computed at

2022-02-08 21:48:12.030840

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: agm003373786).

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 agm003373786
data_agm003373786
_cell_length_a     4.72259
_cell_length_b     6.68678
_cell_length_c     13.16183
_cell_angle_alpha  114.88075
_cell_angle_beta   90.00000
_cell_angle_gamma  110.67884
_cell_volume       347.32004
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.66119 0.32238 0.01790 1.00000
  Sm3 Sm 0.68873 0.37746 0.29265 1.00000
  Sm4 Sm 0.31127 0.62254 0.70735 1.00000
  Sm5 Sm 0.33881 0.67762 0.98210 1.00000
  Sc1 Sc 0.04367 0.08734 0.78883 1.00000
  Sc2 Sc 0.95633 0.91266 0.21117 1.00000
  Sn1 Sn 0.14734 0.29467 0.44093 1.00000
  Sn2 Sn 0.67971 0.35942 0.78205 1.00000
  Sn3 Sn 0.32029 0.64058 0.21795 1.00000
  Sn4 Sn 0.85266 0.70533 0.55907 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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