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Tb2Ga6Ge3Rh2

Alexandria ALEX

Alex-ID: agm009180987 · Space group: I4mm (#107)

Basic Information

Formula
Tb2Ga6Ge3Rh2
Alex-ID
agm009180987
Elements
4
Sites
13
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
254.72
ų
Cell a
14.4158
Å
Cell b
14.4158
Å
Cell c
14.4158
Å
α angle
163.04
°
β angle
163.04
°
γ angle
24.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ga6Ge3Rh2
Tb
2.00 · 15.4%
Ga
6.00 · 46.2%
Ge
3.00 · 23.1%
Rh
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.4440
eV/atom
Corrected total energy
-61.7670
eV
Raw total energy
-61.7670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D6_7_spg107

Decomposition

Tb3Ge5 Tb2(Ga3Rh)3 Ge

Computed at

2024-05-03 00:00:31.830613

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: agm009180987).

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 agm009180987
data_agm009180987
_cell_length_a     14.41583
_cell_length_b     14.41583
_cell_length_c     14.41583
_cell_angle_alpha  163.04480
_cell_angle_beta   163.04480
_cell_angle_gamma  24.06743
_cell_volume       254.71725
_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 0.13665 0.13665 0.00000 1.00000
  Tb2 Tb 0.86930 0.86930 0.00000 1.00000
  Ga1 Ga 0.05375 0.55375 0.50000 1.00000
  Ga2 Ga 0.55375 0.05375 0.50000 1.00000
  Ga3 Ga 0.95404 0.45404 0.50000 1.00000
  Ga4 Ga 0.45404 0.95404 0.50000 1.00000
  Ga5 Ga 0.24568 0.74568 0.50000 1.00000
  Ga6 Ga 0.74568 0.24568 0.50000 1.00000
  Ge1 Ge 0.39111 0.39111 0.00000 1.00000
  Ge2 Ge 0.68988 0.68988 0.00000 1.00000
  Ge3 Ge 0.30220 0.30220 0.00000 1.00000
  Rh1 Rh 0.99808 0.99808 0.00000 1.00000
  Rh2 Rh 0.60583 0.60583 0.00000 1.00000
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