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Tb2SmHoSb4

Alexandria ALEX

Alex-ID: agm018423554 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2SmHoSb4
Alex-ID
agm018423554
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.80
ų
Cell a
7.6409
Å
Cell b
7.6409
Å
Cell c
7.6409
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmHoSb4
Tb
2.00 · 25.0%
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.1425
eV/atom
Corrected total energy
-44.1964
eV
Raw total energy
-44.1964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.4782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

TbSm3Sb4 TbHo3Sb4 Tb3HoSb4

Computed at

2025-02-06 11:32:26

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: agm018423554).

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 agm018423554
data_agm018423554
_cell_length_a     7.64085
_cell_length_b     7.64085
_cell_length_c     7.64085
_cell_angle_alpha  131.81351
_cell_angle_beta   131.81351
_cell_angle_gamma  70.52374
_cell_volume       242.79946
_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 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.75259 0.75259 0.00000 1.00000
  Sb4 Sb 0.24741 0.24741 0.00000 1.00000
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