Navigation

HEAS Data Platform · Materials Science Database

SmTh5Sb6

Alexandria ALEX

Alex-ID: agm025751637 · Space group: C2/m (#12)

Basic Information

Formula
SmTh5Sb6
Alex-ID
agm025751637
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.97
ų
Cell a
10.0663
Å
Cell b
10.0663
Å
Cell c
9.0010
Å
α angle
77.12
°
β angle
77.12
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh5Sb6
Sm
1.00 · 8.3%
Th
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.9510
eV/atom
Corrected total energy
-77.9821
eV
Raw total energy
-77.9821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8845
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

SmTh3Sb4 ThSb

Computed at

2024-11-08 21:25:15.216099

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: agm025751637).

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 agm025751637
data_agm025751637
_cell_length_a     10.06630
_cell_length_b     10.06630
_cell_length_c     9.00103
_cell_angle_alpha  77.12050
_cell_angle_beta   77.12050
_cell_angle_gamma  25.83792
_cell_volume       386.97377
_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 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.16666 0.16666 0.66681 1.00000
  Th3 Th 0.83334 0.83334 0.33319 1.00000
  Th4 Th 0.16622 0.16622 0.16703 1.00000
  Th5 Th 0.83378 0.83378 0.83297 1.00000
  Sb1 Sb 0.66564 0.66564 0.41747 1.00000
  Sb2 Sb 0.33333 0.33333 0.08335 1.00000
  Sb3 Sb 0.33436 0.33436 0.58253 1.00000
  Sb4 Sb 0.00025 0.00025 0.74765 1.00000
  Sb5 Sb 0.99975 0.99975 0.25235 1.00000
  Sb6 Sb 0.66667 0.66667 0.91665 1.00000
Get direct link