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Tb4GaRh2

Alexandria ALEX

Alex-ID: agm003459481 · Space group: P1 (#1)

Basic Information

Formula
Tb4GaRh2
Alex-ID
agm003459481
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
337.74
ų
Cell a
6.9228
Å
Cell b
6.9859
Å
Cell c
8.3780
Å
α angle
108.00
°
β angle
107.68
°
γ angle
105.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4GaRh2
Tb
8.00 · 57.1%
Ga
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.6465
eV/atom
Corrected total energy
-81.5733
eV
Raw total energy
-81.5733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
10.7067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Tb3(GaRh)2 Tb5Rh3 TbGa

Computed at

2022-02-17 15:52:13.008921

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: agm003459481).

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 agm003459481
data_agm003459481
_cell_length_a     6.92276
_cell_length_b     6.98595
_cell_length_c     8.37796
_cell_angle_alpha  107.99678
_cell_angle_beta   107.68100
_cell_angle_gamma  105.15838
_cell_volume       337.74369
_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 0.00358 0.22730 0.39347 1.00000
  Tb2 Tb 0.40764 0.51416 0.28530 1.00000
  Tb3 Tb 0.89051 0.65436 0.67778 1.00000
  Tb4 Tb 0.71935 0.11779 0.68562 1.00000
  Tb5 Tb 0.37905 0.98004 0.21544 1.00000
  Tb6 Tb 0.28562 0.18458 0.81909 1.00000
  Tb7 Tb 0.46027 0.72578 0.81776 1.00000
  Tb8 Tb 0.85887 0.59015 0.10616 1.00000
  Ga1 Ga 0.20342 0.80460 0.48779 1.00000
  Ga2 Ga 0.96519 0.05769 0.01179 1.00000
  Rh1 Rh 0.46541 0.33747 0.57298 1.00000
  Rh2 Rh 0.81718 0.85434 0.42222 1.00000
  Rh3 Rh 0.65032 0.18398 0.07772 1.00000
  Rh4 Rh 0.14359 0.51775 0.92687 1.00000
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