Navigation

HEAS Data Platform · Materials Science Database

SmDy4Tm3Sb8

Alexandria ALEX

Alex-ID: agm053385928 · Space group: R-3m (#166)

Basic Information

Formula
SmDy4Tm3Sb8
Alex-ID
agm053385928
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
474.98
ų
Cell a
8.7580
Å
Cell b
8.7580
Å
Cell c
8.7580
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy4Tm3Sb8
Sm
1.00 · 6.3%
Dy
4.00 · 25.0%
Tm
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.1095
eV/atom
Corrected total energy
-87.2836
eV
Raw total energy
-87.2836
eV

Electronic Structure

Indirect band gap
0.0009
eV
Direct band gap
0.0009
eV
DOS at Fermi level
2.7366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm3DySb4 Dy3TmSb4 DyTm3Sb4

Computed at

2025-01-19 05:34:54

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: agm053385928).

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 agm053385928
data_agm053385928
_cell_length_a     8.75795
_cell_length_b     8.75795
_cell_length_c     8.75795
_cell_angle_alpha  59.99828
_cell_angle_beta   59.99828
_cell_angle_gamma  59.99828
_cell_volume       474.98060
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.74809 0.25417 0.74809 1.00000
  Sb2 Sb 0.25417 0.74809 0.74809 1.00000
  Sb3 Sb 0.74887 0.74887 0.74887 1.00000
  Sb4 Sb 0.74809 0.74809 0.25417 1.00000
  Sb5 Sb 0.25191 0.25191 0.74583 1.00000
  Sb6 Sb 0.25113 0.25113 0.25113 1.00000
  Sb7 Sb 0.74583 0.25191 0.25191 1.00000
  Sb8 Sb 0.25191 0.74583 0.25191 1.00000
Get direct link