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HEAS Data Platform · Materials Science Database

TbGa3Rh

Alexandria ALEX

Alex-ID: agm005807965 · Space group: Pm-3m (#221)

Basic Information

Formula
TbGa3Rh
Alex-ID
agm005807965
Elements
3
Sites
15
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
267.78
ų
Cell a
6.4456
Å
Cell b
6.4456
Å
Cell c
6.4456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbGa3Rh
Tb
3.00 · 20.0%
Ga
9.00 · 60.0%
Rh
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.7173
eV/atom
Corrected total energy
-73.9753
eV
Raw total energy
-73.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_186_spg221

Decomposition

Tb3Ga5Rh Tb2(Ga3Rh)3 Tb2Ga5Rh3

Computed at

2023-07-03 22:08:09.848506

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: agm005807965).

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 agm005807965
data_agm005807965
_cell_length_a     6.44558
_cell_length_b     6.44558
_cell_length_c     6.44558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.78489
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.21067 0.21067 0.21067 1.00000
  Ga3 Ga 0.78933 0.78933 0.21067 1.00000
  Ga4 Ga 0.78933 0.21067 0.78933 1.00000
  Ga5 Ga 0.21067 0.78933 0.78933 1.00000
  Ga6 Ga 0.21067 0.21067 0.78933 1.00000
  Ga7 Ga 0.78933 0.78933 0.78933 1.00000
  Ga8 Ga 0.21067 0.78933 0.21067 1.00000
  Ga9 Ga 0.78933 0.21067 0.21067 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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