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Tb3Er4ThSb8

Alexandria ALEX

Alex-ID: agm057989009 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Er4ThSb8
Alex-ID
agm057989009
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
479.45
ų
Cell a
8.7822
Å
Cell b
8.7822
Å
Cell c
8.7822
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Er4ThSb8
Tb
3.00 · 18.8%
Er
4.00 · 25.0%
Th
1.00 · 6.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.0989
eV/atom
Corrected total energy
-90.1324
eV
Raw total energy
-90.1324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb2ErThSb4 TbEr3Sb4

Computed at

2024-12-09 14:58:50

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: agm057989009).

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 agm057989009
data_agm057989009
_cell_length_a     8.78223
_cell_length_b     8.78223
_cell_length_c     8.78223
_cell_angle_alpha  60.04527
_cell_angle_beta   60.04527
_cell_angle_gamma  60.04527
_cell_volume       479.45132
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.74645 0.25124 0.74645 1.00000
  Sb2 Sb 0.25124 0.74645 0.74645 1.00000
  Sb3 Sb 0.75118 0.75118 0.75118 1.00000
  Sb4 Sb 0.74645 0.74645 0.25124 1.00000
  Sb5 Sb 0.25355 0.25355 0.74876 1.00000
  Sb6 Sb 0.24882 0.24882 0.24882 1.00000
  Sb7 Sb 0.74876 0.25355 0.25355 1.00000
  Sb8 Sb 0.25355 0.74876 0.25355 1.00000
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