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Tb2Al3Ga

Alexandria ALEX

Alex-ID: agm015835786 · Space group: Imm2 (#44)

Basic Information

Formula
Tb2Al3Ga
Alex-ID
agm015835786
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
126.15
ų
Cell a
5.7609
Å
Cell b
5.7609
Å
Cell c
7.2092
Å
α angle
51.27
°
β angle
128.73
°
γ angle
134.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Al3Ga
Tb
2.00 · 33.3%
Al
3.00 · 50.0%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.5308
eV/atom
Corrected total energy
-26.7152
eV
Raw total energy
-26.7152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
2.6089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

Tb2AlGa3 TbAl2

Computed at

2025-04-13 14:57:06

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: agm015835786).

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 agm015835786
data_agm015835786
_cell_length_a     5.76092
_cell_length_b     5.76092
_cell_length_c     7.20917
_cell_angle_alpha  51.27392
_cell_angle_beta   128.72608
_cell_angle_gamma  134.05885
_cell_volume       126.15039
_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 0.50162 0.49838 0.74983 1.00000
  Tb2 Tb 0.50033 0.49967 0.25002 1.00000
  Al1 Al 0.83559 0.16441 0.33546 1.00000
  Al2 Al 0.83338 0.16662 0.83124 1.00000
  Al3 Al 0.16746 0.83254 0.16703 1.00000
  Ga1 Ga 0.16791 0.83209 0.66642 1.00000
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