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Tb12Ga6Co

Alexandria ALEX

Alex-ID: agm003691237 · Space group: R-3 (#148)

Basic Information

Formula
Tb12Ga6Co
Alex-ID
agm003691237
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
558.17
ų
Cell a
8.3558
Å
Cell b
8.3558
Å
Cell c
8.3558
Å
α angle
99.19
°
β angle
99.19
°
γ angle
99.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Ga6Co
Tb
12.00 · 63.2%
Ga
6.00 · 31.6%
Co
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2583
eV/atom
Formation energy
-0.1971
eV/atom
Corrected total energy
-84.6326
eV
Raw total energy
-84.6326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6809
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Tb3Ga2 Tb8Ga3Co Tb2GaCo2

Computed at

2022-04-28 08:24:50.634804

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: agm003691237).

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 agm003691237
data_agm003691237
_cell_length_a     8.35579
_cell_length_b     8.35579
_cell_length_c     8.35579
_cell_angle_alpha  99.18626
_cell_angle_beta   99.18626
_cell_angle_gamma  99.18626
_cell_volume       558.17257
_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 0.81703 0.56850 0.42995 1.00000
  Tb2 Tb 0.42995 0.81703 0.56850 1.00000
  Tb3 Tb 0.56850 0.42995 0.81703 1.00000
  Tb4 Tb 0.18297 0.43150 0.57005 1.00000
  Tb5 Tb 0.57005 0.18297 0.43150 1.00000
  Tb6 Tb 0.43150 0.57005 0.18297 1.00000
  Tb7 Tb 0.06612 0.96883 0.31221 1.00000
  Tb8 Tb 0.03117 0.68779 0.93388 1.00000
  Tb9 Tb 0.68779 0.93388 0.03117 1.00000
  Tb10 Tb 0.93388 0.03117 0.68779 1.00000
  Tb11 Tb 0.96883 0.31221 0.06612 1.00000
  Tb12 Tb 0.31221 0.06612 0.96883 1.00000
  Ga1 Ga 0.69914 0.86631 0.37370 1.00000
  Ga2 Ga 0.62630 0.30086 0.13369 1.00000
  Ga3 Ga 0.13369 0.62630 0.30086 1.00000
  Ga4 Ga 0.30086 0.13369 0.62630 1.00000
  Ga5 Ga 0.37370 0.69914 0.86631 1.00000
  Ga6 Ga 0.86631 0.37370 0.69914 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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