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SmSb5Pb3

Alexandria ALEX

Alex-ID: agm072409804 · Space group: P1 (#1)

Basic Information

Formula
SmSb5Pb3
Alex-ID
agm072409804
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
289.29
ų
Cell a
6.5265
Å
Cell b
5.0106
Å
Cell c
9.3631
Å
α angle
100.70
°
β angle
93.40
°
γ angle
104.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSb5Pb3
Sm
1.00 · 11.1%
Sb
5.00 · 55.6%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
-0.1404
eV/atom
Corrected total energy
-37.7244
eV
Raw total energy
-37.7244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1938
eV
DOS at Fermi level
3.0696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1075_spg2

Decomposition

Sm2Sb5 Pb Sb

Computed at

2024-09-24 22:32:46.326286

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: agm072409804).

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 agm072409804
data_agm072409804
_cell_length_a     6.52647
_cell_length_b     5.01062
_cell_length_c     9.36313
_cell_angle_alpha  100.69732
_cell_angle_beta   93.39830
_cell_angle_gamma  104.63481
_cell_volume       289.28665
_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 0.06015 0.08590 0.08548 1.00000
  Sb1 Sb 0.97575 0.29301 0.43440 1.00000
  Sb2 Sb 0.28949 0.73577 0.77237 1.00000
  Sb3 Sb 0.54016 0.02946 0.05412 1.00000
  Sb4 Sb 0.87508 0.44232 0.88587 1.00000
  Sb5 Sb 0.26734 0.71833 0.28100 1.00000
  Pb1 Pb 0.71614 0.63704 0.25675 1.00000
  Pb2 Pb 0.85483 0.86047 0.65896 1.00000
  Pb3 Pb 0.42109 0.19769 0.57107 1.00000
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