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Tb6Sc8Ir

Alexandria ALEX

Alex-ID: agm072579040 · Space group: R-3 (#148)

Basic Information

Formula
Tb6Sc8Ir
Alex-ID
agm072579040
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
405.66
ų
Cell a
7.7218
Å
Cell b
7.7218
Å
Cell c
7.7218
Å
α angle
72.18
°
β angle
72.18
°
γ angle
72.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sc8Ir
Tb
6.00 · 40.0%
Sc
8.00 · 53.3%
Ir
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.0971
eV/atom
Corrected total energy
-88.7635
eV
Raw total energy
-88.7635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8961
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Sc44Ir7 Tb Sc

Computed at

2024-10-07 06:37:13.068646

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: agm072579040).

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 agm072579040
data_agm072579040
_cell_length_a     7.72180
_cell_length_b     7.72180
_cell_length_c     7.72180
_cell_angle_alpha  72.17641
_cell_angle_beta   72.17641
_cell_angle_gamma  72.17641
_cell_volume       405.66422
_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 0.17262 0.61468 0.44911 1.00000
  Tb2 Tb 0.44911 0.17262 0.61468 1.00000
  Tb3 Tb 0.61468 0.44911 0.17262 1.00000
  Tb4 Tb 0.82738 0.38532 0.55089 1.00000
  Tb5 Tb 0.55089 0.82738 0.38532 1.00000
  Tb6 Tb 0.38532 0.55089 0.82738 1.00000
  Sc1 Sc 0.24400 0.24400 0.24400 1.00000
  Sc2 Sc 0.75600 0.75600 0.75600 1.00000
  Sc3 Sc 0.89035 0.04024 0.34069 1.00000
  Sc4 Sc 0.34069 0.89035 0.04024 1.00000
  Sc5 Sc 0.04024 0.34069 0.89035 1.00000
  Sc6 Sc 0.10965 0.95976 0.65931 1.00000
  Sc7 Sc 0.65931 0.10965 0.95976 1.00000
  Sc8 Sc 0.95976 0.65931 0.10965 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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