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SmSb6

Alexandria ALEX

Alex-ID: agm005405887 · Space group: Im-3m (#229)

Basic Information

Formula
SmSb6
Alex-ID
agm005405887
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
287.18
ų
Cell a
7.1987
Å
Cell b
7.1987
Å
Cell c
7.1987
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSb6
Sm
1.00 · 14.3%
Sb
6.00 · 85.7%

Energy & Stability

Energy above hull
0.8877
eV/atom
Formation energy
0.5452
eV/atom
Corrected total energy
-25.6411
eV
Raw total energy
-25.6411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8264
Total magnetisation
0.9815
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Sm2Sb5 Sb

Computed at

2022-12-15 19:54:06.409727

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: agm005405887).

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 agm005405887
data_agm005405887
_cell_length_a     7.19874
_cell_length_b     7.19874
_cell_length_c     7.19874
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       287.17602
_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
  Sb1 Sb 0.25000 0.75000 0.50000 1.00000
  Sb2 Sb 0.50000 0.75000 0.25000 1.00000
  Sb3 Sb 0.25000 0.50000 0.75000 1.00000
  Sb4 Sb 0.75000 0.25000 0.50000 1.00000
  Sb5 Sb 0.50000 0.25000 0.75000 1.00000
  Sb6 Sb 0.75000 0.50000 0.25000 1.00000
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