Navigation

HEAS Data Platform · Materials Science Database

TbDy3Rh4

Alexandria ALEX

Alex-ID: agm050546331 · Space group: P4/mmm (#123)

Basic Information

Formula
TbDy3Rh4
Alex-ID
agm050546331
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
161.37
ų
Cell a
3.3773
Å
Cell b
3.3773
Å
Cell c
14.1477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3Rh4
Tb
1.00 · 12.5%
Dy
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.8600
eV/atom
Corrected total energy
-54.7291
eV
Raw total energy
-54.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
3.8446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

TbDy4Rh5 TbDy2Rh3

Computed at

2024-11-02 21:53:38.566380

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: agm050546331).

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 agm050546331
data_agm050546331
_cell_length_a     3.37733
_cell_length_b     3.37733
_cell_length_c     14.14766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.37299
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.25059 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.74941 1.00000
  Rh1 Rh 0.00000 0.00000 0.87364 1.00000
  Rh2 Rh 0.00000 0.00000 0.12637 1.00000
  Rh3 Rh 0.00000 0.00000 0.37542 1.00000
  Rh4 Rh 0.00000 0.00000 0.62458 1.00000
Get direct link