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TbYRh

Alexandria ALEX

Alex-ID: agm005646828 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
TbYRh
Alex-ID
agm005646828
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
451.57
ų
Cell a
3.8084
Å
Cell b
8.1669
Å
Cell c
14.5186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYRh
Tb
6.00 · 33.3%
Y
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.6244
eV/atom
Corrected total energy
-121.9197
eV
Raw total energy
-121.9197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Tb5Rh3 Y7Rh3 Tb7Rh3

Computed at

2023-06-18 14:58:12.248514

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: agm005646828).

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 agm005646828
data_agm005646828
_cell_length_a     3.80837
_cell_length_b     8.16693
_cell_length_c     14.51860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       451.56693
_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 0.18777 0.95849 1.00000
  Tb2 Tb 0.00000 0.81223 0.04151 1.00000
  Tb3 Tb 0.00000 0.18777 0.54151 1.00000
  Tb4 Tb 0.00000 0.81223 0.45849 1.00000
  Tb5 Tb 0.00000 0.15281 0.25000 1.00000
  Tb6 Tb 0.00000 0.84719 0.75000 1.00000
  Y1 Y 0.50000 0.43934 0.11705 1.00000
  Y2 Y 0.50000 0.56066 0.88295 1.00000
  Y3 Y 0.50000 0.43934 0.38295 1.00000
  Y4 Y 0.50000 0.56066 0.61705 1.00000
  Y5 Y 0.50000 0.79959 0.25000 1.00000
  Y6 Y 0.50000 0.20041 0.75000 1.00000
  Rh1 Rh 0.50000 0.07015 0.10084 1.00000
  Rh2 Rh 0.50000 0.92985 0.89916 1.00000
  Rh3 Rh 0.50000 0.07015 0.39916 1.00000
  Rh4 Rh 0.50000 0.92985 0.60084 1.00000
  Rh5 Rh 0.00000 0.53746 0.25000 1.00000
  Rh6 Rh 0.00000 0.46254 0.75000 1.00000
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