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Tb3Rh2

Alexandria ALEX

Alex-ID: agm010177458 · Space group: R-3 (#148)

Basic Information

Formula
Tb3Rh2
Alex-ID
agm010177458
Elements
2
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
354.03
ų
Cell a
7.4154
Å
Cell b
7.4154
Å
Cell c
7.4154
Å
α angle
71.13
°
β angle
71.13
°
γ angle
71.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Rh2
Tb
9.00 · 60.0%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7541
eV/atom
Corrected total energy
-97.1105
eV
Raw total energy
-97.1105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4999
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3_179_spg148

Decomposition

Tb3Rh2

Computed at

2024-03-18 01:48:31.192300

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: agm010177458).

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 agm010177458
data_agm010177458
_cell_length_a     7.41537
_cell_length_b     7.41537
_cell_length_c     7.41537
_cell_angle_alpha  71.12858
_cell_angle_beta   71.12858
_cell_angle_gamma  71.12858
_cell_volume       354.02507
_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
  Tb2 Tb 0.20221 0.20221 0.20221 1.00000
  Tb3 Tb 0.79779 0.79779 0.79779 1.00000
  Tb4 Tb 0.16055 0.39395 0.66423 1.00000
  Tb5 Tb 0.39395 0.66423 0.16055 1.00000
  Tb6 Tb 0.66423 0.16055 0.39395 1.00000
  Tb7 Tb 0.83945 0.60605 0.33577 1.00000
  Tb8 Tb 0.60605 0.33577 0.83945 1.00000
  Tb9 Tb 0.33577 0.83945 0.60605 1.00000
  Rh1 Rh 0.40982 0.04639 0.83342 1.00000
  Rh2 Rh 0.04639 0.83342 0.40982 1.00000
  Rh3 Rh 0.83342 0.40982 0.04639 1.00000
  Rh4 Rh 0.59018 0.95361 0.16658 1.00000
  Rh5 Rh 0.95361 0.16658 0.59018 1.00000
  Rh6 Rh 0.16658 0.59018 0.95361 1.00000
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