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Sm5Sb3

Alexandria ALEX

Alex-ID: agm003220249 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Sm5Sb3
Alex-ID
agm003220249
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
473.32
ų
Cell a
9.2110
Å
Cell b
9.2110
Å
Cell c
6.4420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Sb3
Sm
10.00 · 62.5%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9605
eV/atom
Corrected total energy
-87.3382
eV
Raw total energy
-87.3382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
17.0510
Total magnetisation
0.9544
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

Sm5Sb3

Computed at

2021-12-06 18:23:56.007122

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: agm003220249).

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 agm003220249
data_agm003220249
_cell_length_a     9.21095
_cell_length_b     9.21095
_cell_length_c     6.44197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       473.32427
_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 0.24858 0.00000 0.25000 1.00000
  Sm2 Sm 0.75142 0.00000 0.75000 1.00000
  Sm3 Sm 0.00000 0.24858 0.25000 1.00000
  Sm4 Sm 0.75142 0.75142 0.25000 1.00000
  Sm5 Sm 0.24858 0.24858 0.75000 1.00000
  Sm6 Sm 0.00000 0.75142 0.75000 1.00000
  Sm7 Sm 0.33333 0.66667 0.00000 1.00000
  Sm8 Sm 0.66667 0.33333 0.50000 1.00000
  Sm9 Sm 0.66667 0.33333 0.00000 1.00000
  Sm10 Sm 0.33333 0.66667 0.50000 1.00000
  Sb1 Sb 0.61263 0.00000 0.25000 1.00000
  Sb2 Sb 0.38737 0.00000 0.75000 1.00000
  Sb3 Sb 0.00000 0.61263 0.25000 1.00000
  Sb4 Sb 0.38737 0.38737 0.25000 1.00000
  Sb5 Sb 0.61263 0.61263 0.75000 1.00000
  Sb6 Sb 0.00000 0.38737 0.75000 1.00000
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