Navigation

HEAS Data Platform · Materials Science Database

TbY2Rh3

Alexandria ALEX

Alex-ID: agm016501249 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbY2Rh3
Alex-ID
agm016501249
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
244.03
ų
Cell a
7.6601
Å
Cell b
7.6601
Å
Cell c
6.9097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2Rh3
Tb
2.00 · 16.7%
Y
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.8359
eV/atom
Corrected total energy
-89.2560
eV
Raw total energy
-89.2560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
7.5367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

TbY2Rh3

Computed at

2024-11-03 06:13:28.835220

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: agm016501249).

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 agm016501249
data_agm016501249
_cell_length_a     7.66015
_cell_length_b     7.66015
_cell_length_c     6.90971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.99499
_cell_volume       244.03252
_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 0.33354 0.66646 0.00000 1.00000
  Tb2 Tb 0.66646 0.33354 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.33351 0.66649 0.50000 1.00000
  Y4 Y 0.66649 0.33351 0.50000 1.00000
  Rh1 Rh 0.83299 0.16701 0.75085 1.00000
  Rh2 Rh 0.50000 0.50000 0.24932 1.00000
  Rh3 Rh 0.16701 0.83299 0.24915 1.00000
  Rh4 Rh 0.83299 0.16701 0.24915 1.00000
  Rh5 Rh 0.16701 0.83299 0.75085 1.00000
  Rh6 Rh 0.50000 0.50000 0.75068 1.00000
Get direct link