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TbY3(TmSb2)4

Alexandria ALEX

Alex-ID: agm063533960 · Space group: R-3m (#166)

Basic Information

Formula
TbY3(TmSb2)4
Alex-ID
agm063533960
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
470.98
ų
Cell a
8.7328
Å
Cell b
8.7328
Å
Cell c
8.7328
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3(TmSb2)4
Tb
1.00 · 6.3%
Y
3.00 · 18.8%
Tm
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.1139
eV/atom
Corrected total energy
-92.7086
eV
Raw total energy
-92.7086
eV

Electronic Structure

Indirect band gap
0.0019
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.7435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_89_spg5

Decomposition

TbY3Sb4 YTm3Sb4 Tb3YSb4

Computed at

2024-12-12 10:02:01

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: agm063533960).

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 agm063533960
data_agm063533960
_cell_length_a     8.73278
_cell_length_b     8.73278
_cell_length_c     8.73278
_cell_angle_alpha  60.00581
_cell_angle_beta   60.00581
_cell_angle_gamma  60.00581
_cell_volume       470.97694
_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 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.74846 0.24887 0.74846 1.00000
  Sb2 Sb 0.24887 0.74846 0.74846 1.00000
  Sb3 Sb 0.75134 0.75134 0.75134 1.00000
  Sb4 Sb 0.74846 0.74846 0.24887 1.00000
  Sb5 Sb 0.25154 0.25154 0.75113 1.00000
  Sb6 Sb 0.24866 0.24866 0.24866 1.00000
  Sb7 Sb 0.75113 0.25154 0.25154 1.00000
  Sb8 Sb 0.25154 0.75113 0.25154 1.00000
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