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TbGa2Cu5

Alexandria ALEX

Alex-ID: agm003475813 · Space group: Immm (#71)

Basic Information

Formula
TbGa2Cu5
Alex-ID
agm003475813
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
125.16
ų
Cell a
3.7783
Å
Cell b
6.2147
Å
Cell c
6.2147
Å
α angle
67.10
°
β angle
72.30
°
γ angle
72.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbGa2Cu5
Tb
1.00 · 12.5%
Ga
2.00 · 25.0%
Cu
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.1691
eV/atom
Corrected total energy
-32.8435
eV
Raw total energy
-32.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
3.4194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Tb(GaCu)2 Cu

Computed at

2022-02-20 13:17:00.621596

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: agm003475813).

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 agm003475813
data_agm003475813
_cell_length_a     3.77832
_cell_length_b     6.21466
_cell_length_c     6.21466
_cell_angle_alpha  67.09987
_cell_angle_beta   72.30290
_cell_angle_gamma  72.30290
_cell_volume       125.16373
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.74683 0.75317 0.75317 1.00000
  Ga2 Ga 0.25317 0.24683 0.24683 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.63209 0.55253 0.18330 1.00000
  Cu3 Cu 0.36791 0.44747 0.81670 1.00000
  Cu4 Cu 0.36791 0.81670 0.44747 1.00000
  Cu5 Cu 0.63209 0.18330 0.55253 1.00000
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