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Tb2Ga3Cu

Alexandria ALEX

Alex-ID: agm012803547 · Space group: Cm (#8)

Basic Information

Formula
Tb2Ga3Cu
Alex-ID
agm012803547
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
119.72
ų
Cell a
5.6338
Å
Cell b
5.6338
Å
Cell c
7.1832
Å
α angle
50.91
°
β angle
129.09
°
γ angle
133.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ga3Cu
Tb
2.00 · 33.3%
Ga
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.5862
eV/atom
Corrected total energy
-26.0298
eV
Raw total energy
-26.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0870
eV
DOS at Fermi level
2.9053
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

Tb2Ga3Cu

Computed at

2025-01-20 16:35:56

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: agm012803547).

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 agm012803547
data_agm012803547
_cell_length_a     5.63377
_cell_length_b     5.63377
_cell_length_c     7.18321
_cell_angle_alpha  50.91437
_cell_angle_beta   129.08563
_cell_angle_gamma  133.85978
_cell_volume       119.72093
_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 0.47027 0.52973 0.72226 1.00000
  Tb2 Tb 0.53180 0.46820 0.28704 1.00000
  Ga1 Ga 0.15262 0.84738 0.68614 1.00000
  Ga2 Ga 0.17051 0.82949 0.13349 1.00000
  Ga3 Ga 0.83666 0.16334 0.89005 1.00000
  Cu1 Cu 0.82881 0.17119 0.28102 1.00000
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