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Sm3Sb2

Alexandria ALEX

Alex-ID: agm003287366 · Space group: Ibam (#72)

Basic Information

Formula
Sm3Sb2
Alex-ID
agm003287366
Elements
2
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
324.71
ų
Cell a
6.3339
Å
Cell b
8.7037
Å
Cell c
7.9787
Å
α angle
123.05
°
β angle
113.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Sb2
Sm
6.00 · 60.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.8498
eV/atom
Corrected total energy
-53.3291
eV
Raw total energy
-53.3291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
7.5212
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3_771_spg72

Decomposition

Sm5Sb3 SmSb

Computed at

2022-01-15 16:31:23.439656

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: agm003287366).

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 agm003287366
data_agm003287366
_cell_length_a     6.33394
_cell_length_b     8.70368
_cell_length_c     7.97872
_cell_angle_alpha  123.05409
_cell_angle_beta   113.38620
_cell_angle_gamma  90.00000
_cell_volume       324.70564
_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 0.75000 0.00000 0.00000 1.00000
  Sm2 Sm 0.25000 0.00000 0.00000 1.00000
  Sm3 Sm 0.84967 0.20804 0.69934 1.00000
  Sm4 Sm 0.65033 0.50870 0.30066 1.00000
  Sm5 Sm 0.34967 0.49130 0.69934 1.00000
  Sm6 Sm 0.15033 0.79196 0.30066 1.00000
  Sb1 Sb 0.11065 0.39581 0.22130 1.00000
  Sb2 Sb 0.88935 0.60419 0.77870 1.00000
  Sb3 Sb 0.38935 0.17452 0.77870 1.00000
  Sb4 Sb 0.61065 0.82548 0.22130 1.00000
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