Navigation

HEAS Data Platform · Materials Science Database

TbCe(HoSb2)2

Alexandria ALEX

Alex-ID: agm017603895 · Space group: I4/mmm (#139)

Basic Information

Formula
TbCe(HoSb2)2
Alex-ID
agm017603895
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.36
ų
Cell a
7.6328
Å
Cell b
7.6328
Å
Cell c
7.6328
Å
α angle
131.77
°
β angle
131.77
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe(HoSb2)2
Tb
1.00 · 12.5%
Ce
1.00 · 12.5%
Ho
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.0993
eV/atom
Corrected total energy
-45.0071
eV
Raw total energy
-45.0071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.2149
Total magnetisation
0.6743
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

TbHo3Sb4 CeHoSb2 Tb2Ce3HoSb6

Computed at

2025-07-01 10:11:12

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: agm017603895).

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 agm017603895
data_agm017603895
_cell_length_a     7.63279
_cell_length_b     7.63279
_cell_length_c     7.63279
_cell_angle_alpha  131.76687
_cell_angle_beta   131.76687
_cell_angle_gamma  70.59748
_cell_volume       242.36173
_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 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.75000 0.25000 0.50000 1.00000
  Ho2 Ho 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.25071 0.25071 0.00000 1.00000
  Sb4 Sb 0.74929 0.74929 0.00000 1.00000
Get direct link