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Tb(AlGa)3

Alexandria ALEX

Alex-ID: agm005962733 · Space group: Fm-3m (#225)

Basic Information

Formula
Tb(AlGa)3
Alex-ID
agm005962733
Elements
3
Sites
14
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
430.80
ų
Cell a
8.4774
Å
Cell b
8.4774
Å
Cell c
8.4774
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(AlGa)3
Tb
2.00 · 14.3%
Al
6.00 · 42.9%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.8705
eV/atom
Formation energy
0.5587
eV/atom
Corrected total energy
-42.0922
eV
Raw total energy
-42.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
9.3084
Total magnetisation
0.2652
μB

Additional Information

Prototype ID

AB3C3_43_spg225

Decomposition

TbAl3 Al19Ga TbGa3

Computed at

2023-08-04 15:26:40.070603

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: agm005962733).

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 agm005962733
data_agm005962733
_cell_length_a     8.47744
_cell_length_b     8.47744
_cell_length_c     8.47744
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       430.80340
_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 0.25000 0.25000 1.00000
  Tb2 Tb 0.75000 0.75000 0.75000 1.00000
  Al1 Al 0.15367 0.84633 0.84633 1.00000
  Al2 Al 0.15367 0.84633 0.15367 1.00000
  Al3 Al 0.15367 0.15367 0.84633 1.00000
  Al4 Al 0.84633 0.15367 0.84633 1.00000
  Al5 Al 0.84633 0.15367 0.15367 1.00000
  Al6 Al 0.84633 0.84633 0.15367 1.00000
  Ga1 Ga 0.34870 0.65130 0.34870 1.00000
  Ga2 Ga 0.34870 0.65130 0.65130 1.00000
  Ga3 Ga 0.34870 0.34870 0.65130 1.00000
  Ga4 Ga 0.65130 0.34870 0.65130 1.00000
  Ga5 Ga 0.65130 0.34870 0.34870 1.00000
  Ga6 Ga 0.65130 0.65130 0.34870 1.00000
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