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Tb2Y3Rh

Alexandria ALEX

Alex-ID: agm040734490 · Space group: Cm (#8)

Basic Information

Formula
Tb2Y3Rh
Alex-ID
agm040734490
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
355.27
ų
Cell a
8.3927
Å
Cell b
8.3927
Å
Cell c
12.1872
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y3Rh
Tb
4.00 · 33.3%
Y
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-0.2386
eV/atom
Corrected total energy
-74.8739
eV
Raw total energy
-74.8739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
19.3678
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_5302_spg2

Decomposition

Tb2YRh Y3Rh Tb2Y7

Computed at

2025-04-14 15:58:32

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: agm040734490).

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 agm040734490
data_agm040734490
_cell_length_a     8.39266
_cell_length_b     8.39266
_cell_length_c     12.18723
_cell_angle_alpha  76.98551
_cell_angle_beta   103.01449
_cell_angle_gamma  154.82770
_cell_volume       355.27277
_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 0.20231 0.79769 0.19196 1.00000
  Tb2 Tb 0.47567 0.52433 0.59324 1.00000
  Tb3 Tb 0.58167 0.41833 0.35479 1.00000
  Tb4 Tb 0.38896 0.61104 0.83637 1.00000
  Y1 Y 0.76447 0.23553 0.98087 1.00000
  Y2 Y 0.26329 0.73671 0.48056 1.00000
  Y3 Y 0.97871 0.02129 0.09149 1.00000
  Y4 Y 0.08029 0.91971 0.85474 1.00000
  Y5 Y 0.69992 0.30008 0.68947 1.00000
  Y6 Y 0.89225 0.10775 0.33880 1.00000
  Rh1 Rh 0.60177 0.39823 0.04519 1.00000
  Rh2 Rh 0.09484 0.90516 0.54243 1.00000
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