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TbDy3(YRh3)2

Alexandria ALEX

Alex-ID: agm044282893 · Space group: Immm (#71)

Basic Information

Formula
TbDy3(YRh3)2
Alex-ID
agm044282893
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
242.46
ų
Cell a
4.8108
Å
Cell b
7.0006
Å
Cell c
8.3562
Å
α angle
114.77
°
β angle
106.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3(YRh3)2
Tb
1.00 · 8.3%
Dy
3.00 · 25.0%
Y
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.8587
eV/atom
Corrected total energy
-85.7827
eV
Raw total energy
-85.7827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.0564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_530_spg12

Decomposition

Tb2YRh3 Dy2YRh3

Computed at

2024-11-26 15:00:43.533654

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: agm044282893).

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 agm044282893
data_agm044282893
_cell_length_a     4.81085
_cell_length_b     7.00057
_cell_length_c     8.35622
_cell_angle_alpha  114.76730
_cell_angle_beta   106.66484
_cell_angle_gamma  89.99743
_cell_volume       242.46229
_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 0.50000 1.00000
  Dy1 Dy 0.83282 0.33277 0.16562 1.00000
  Dy2 Dy 0.16718 0.66723 0.83438 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.16657 0.16646 0.83296 1.00000
  Y2 Y 0.83343 0.83354 0.16704 1.00000
  Rh1 Rh 0.33350 0.08392 0.16715 1.00000
  Rh2 Rh 0.00001 0.25077 0.49999 1.00000
  Rh3 Rh 0.66650 0.91608 0.83285 1.00000
  Rh4 Rh 0.66650 0.41676 0.83284 1.00000
  Rh5 Rh 0.99999 0.74923 0.50001 1.00000
  Rh6 Rh 0.33350 0.58324 0.16716 1.00000
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