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Tb3Sm(TmSb2)4

Alexandria ALEX

Alex-ID: agm045356669 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Sm(TmSb2)4
Alex-ID
agm045356669
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
475.06
ų
Cell a
8.7580
Å
Cell b
8.7580
Å
Cell c
8.7580
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm(TmSb2)4
Tb
3.00 · 18.8%
Sm
1.00 · 6.3%
Tm
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.1087
eV/atom
Corrected total energy
-87.2256
eV
Raw total energy
-87.2256
eV

Electronic Structure

Indirect band gap
0.0046
eV
Direct band gap
0.0046
eV
DOS at Fermi level
2.7501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbSm3Sb4 TbTm3Sb4 Tb3TmSb4

Computed at

2024-12-12 00:10:00

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: agm045356669).

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 agm045356669
data_agm045356669
_cell_length_a     8.75795
_cell_length_b     8.75795
_cell_length_c     8.75795
_cell_angle_alpha  60.00573
_cell_angle_beta   60.00573
_cell_angle_gamma  60.00573
_cell_volume       475.06112
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.74997 0.24698 0.24698 1.00000
  Sb2 Sb 0.24698 0.24698 0.74997 1.00000
  Sb3 Sb 0.25154 0.25154 0.25154 1.00000
  Sb4 Sb 0.24698 0.74997 0.24698 1.00000
  Sb5 Sb 0.75302 0.25003 0.75302 1.00000
  Sb6 Sb 0.74846 0.74846 0.74846 1.00000
  Sb7 Sb 0.75302 0.75302 0.25003 1.00000
  Sb8 Sb 0.25003 0.75302 0.75302 1.00000
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