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Tb3Y3Rh2

Alexandria ALEX

Alex-ID: agm005578366 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3Y3Rh2
Alex-ID
agm005578366
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
455.38
ų
Cell a
3.7734
Å
Cell b
6.8618
Å
Cell c
18.2923
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y3Rh2
Tb
6.00 · 37.5%
Y
6.00 · 37.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.3948
eV/atom
Corrected total energy
-102.2947
eV
Raw total energy
-102.2947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.7491
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

A2B3C3_209_spg63

Decomposition

Tb2YRh Y3Rh

Computed at

2023-06-06 10:42:54.913361

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: agm005578366).

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 agm005578366
data_agm005578366
_cell_length_a     3.77344
_cell_length_b     6.86176
_cell_length_c     18.29234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.95972
_cell_volume       455.37682
_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 0.67364 0.34727 0.43946 1.00000
  Tb2 Tb 0.32636 0.65273 0.93946 1.00000
  Tb3 Tb 0.67364 0.34727 0.06054 1.00000
  Tb4 Tb 0.32636 0.65273 0.56054 1.00000
  Tb5 Tb 0.44948 0.89897 0.25000 1.00000
  Tb6 Tb 0.55052 0.10103 0.75000 1.00000
  Y1 Y 0.93947 0.87895 0.41164 1.00000
  Y2 Y 0.06053 0.12105 0.91164 1.00000
  Y3 Y 0.93947 0.87895 0.08836 1.00000
  Y4 Y 0.06053 0.12105 0.58836 1.00000
  Y5 Y 0.72258 0.44515 0.25000 1.00000
  Y6 Y 0.27742 0.55485 0.75000 1.00000
  Rh1 Rh 0.70232 0.40463 0.86062 1.00000
  Rh2 Rh 0.29768 0.59537 0.36062 1.00000
  Rh3 Rh 0.70232 0.40463 0.63938 1.00000
  Rh4 Rh 0.29768 0.59537 0.13938 1.00000
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