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TbDy2Rh3

Alexandria ALEX

Alex-ID: agm033608745 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbDy2Rh3
Alex-ID
agm033608745
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
484.38
ų
Cell a
15.0405
Å
Cell b
15.0405
Å
Cell c
4.9033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2Rh3
Tb
4.00 · 16.7%
Dy
8.00 · 33.3%
Rh
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.8565
eV/atom
Corrected total energy
-164.1330
eV
Raw total energy
-164.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.6218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

TbDy2Rh3

Computed at

2024-11-08 19:45:25.996749

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: agm033608745).

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 agm033608745
data_agm033608745
_cell_length_a     15.04053
_cell_length_b     15.04053
_cell_length_c     4.90335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.10769
_cell_volume       484.37636
_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 0.95823 0.04177 0.25000 1.00000
  Tb2 Tb 0.04177 0.95823 0.75000 1.00000
  Tb3 Tb 0.20838 0.79162 0.75000 1.00000
  Tb4 Tb 0.79162 0.20838 0.25000 1.00000
  Dy1 Dy 0.37505 0.62495 0.75000 1.00000
  Dy2 Dy 0.45832 0.54168 0.25000 1.00000
  Dy3 Dy 0.54168 0.45832 0.75000 1.00000
  Dy4 Dy 0.62495 0.37505 0.25000 1.00000
  Dy5 Dy 0.12504 0.87496 0.25000 1.00000
  Dy6 Dy 0.70821 0.29179 0.75000 1.00000
  Dy7 Dy 0.29179 0.70821 0.25000 1.00000
  Dy8 Dy 0.87496 0.12504 0.75000 1.00000
  Rh1 Rh 0.20926 0.29280 0.75000 1.00000
  Rh2 Rh 0.70720 0.79074 0.75000 1.00000
  Rh3 Rh 0.79074 0.70720 0.25000 1.00000
  Rh4 Rh 0.29280 0.20926 0.25000 1.00000
  Rh5 Rh 0.37570 0.12564 0.75000 1.00000
  Rh6 Rh 0.87436 0.62430 0.75000 1.00000
  Rh7 Rh 0.45857 0.04222 0.25000 1.00000
  Rh8 Rh 0.95778 0.54143 0.25000 1.00000
  Rh9 Rh 0.54143 0.95778 0.75000 1.00000
  Rh10 Rh 0.04222 0.45857 0.75000 1.00000
  Rh11 Rh 0.62430 0.87436 0.25000 1.00000
  Rh12 Rh 0.12564 0.37570 0.25000 1.00000
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