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Tb3YRh

Alexandria ALEX

Alex-ID: agm005867591 · Space group: Cm (#8)

Basic Information

Formula
Tb3YRh
Alex-ID
agm005867591
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
282.49
ų
Cell a
3.7660
Å
Cell b
6.3084
Å
Cell c
12.6006
Å
α angle
86.85
°
β angle
81.41
°
γ angle
72.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3YRh
Tb
6.00 · 60.0%
Y
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.3778
eV/atom
Corrected total energy
-59.2009
eV
Raw total energy
-59.2009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
11.6298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2711_spg2

Decomposition

Tb5Y Tb3Rh Tb2YRh

Computed at

2023-07-06 05:37:47.324120

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: agm005867591).

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 agm005867591
data_agm005867591
_cell_length_a     3.76604
_cell_length_b     6.30841
_cell_length_c     12.60063
_cell_angle_alpha  86.85488
_cell_angle_beta   81.40561
_cell_angle_gamma  72.63285
_cell_volume       282.48982
_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 0.44239 0.96070 0.15451 1.00000
  Tb2 Tb 0.76848 0.70849 0.75456 1.00000
  Tb3 Tb 0.09792 0.17514 0.62902 1.00000
  Tb4 Tb 0.98982 0.11188 0.90848 1.00000
  Tb5 Tb 0.78169 0.04326 0.39335 1.00000
  Tb6 Tb 0.43063 0.62244 0.51630 1.00000
  Y1 Y 0.11396 0.49334 0.27874 1.00000
  Y2 Y 0.22121 0.55796 0.99963 1.00000
  Rh1 Rh 0.78433 0.30833 0.12301 1.00000
  Rh2 Rh 0.43033 0.35535 0.78399 1.00000
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