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Tb4Y3HoSb8

Alexandria ALEX

Alex-ID: agm045001059 · Space group: R-3m (#166)

Basic Information

Formula
Tb4Y3HoSb8
Alex-ID
agm045001059
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
480.27
ų
Cell a
8.7930
Å
Cell b
8.7930
Å
Cell c
8.7930
Å
α angle
59.96
°
β angle
59.96
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y3HoSb8
Tb
4.00 · 25.0%
Y
3.00 · 18.8%
Ho
1.00 · 6.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.1501
eV/atom
Corrected total energy
-93.8777
eV
Raw total energy
-93.8777
eV

Electronic Structure

Indirect band gap
0.0044
eV
Direct band gap
0.0044
eV
DOS at Fermi level
2.6205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbY3Sb4 YHo3Sb4 Tb3YSb4

Computed at

2025-01-01 11:18:03

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: agm045001059).

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 agm045001059
data_agm045001059
_cell_length_a     8.79298
_cell_length_b     8.79298
_cell_length_c     8.79298
_cell_angle_alpha  59.95869
_cell_angle_beta   59.95869
_cell_angle_gamma  59.95869
_cell_volume       480.27042
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.24918 0.24918 0.75042 1.00000
  Sb2 Sb 0.75042 0.24918 0.24918 1.00000
  Sb3 Sb 0.25022 0.25022 0.25022 1.00000
  Sb4 Sb 0.24918 0.75042 0.24918 1.00000
  Sb5 Sb 0.75082 0.24958 0.75082 1.00000
  Sb6 Sb 0.74978 0.74978 0.74978 1.00000
  Sb7 Sb 0.24958 0.75082 0.75082 1.00000
  Sb8 Sb 0.75082 0.75082 0.24958 1.00000
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