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Tb2Dy(HfRh2)3

Alexandria ALEX

Alex-ID: agm034179918 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy(HfRh2)3
Alex-ID
agm034179918
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.88
ų
Cell a
7.3486
Å
Cell b
7.3486
Å
Cell c
8.3948
Å
α angle
58.38
°
β angle
121.62
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy(HfRh2)3
Tb
2.00 · 16.7%
Dy
1.00 · 8.3%
Hf
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.8798
eV/atom
Corrected total energy
-98.3950
eV
Raw total energy
-98.3950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb2DyRh3 HfRh

Computed at

2024-12-29 22:08:02

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: agm034179918).

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 agm034179918
data_agm034179918
_cell_length_a     7.34858
_cell_length_b     7.34858
_cell_length_c     8.39483
_cell_angle_alpha  58.37961
_cell_angle_beta   121.62039
_cell_angle_gamma  143.09107
_cell_volume       226.88411
_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 0.33347 0.66653 0.99995 1.00000
  Tb2 Tb 0.66653 0.33347 0.00005 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.16657 0.83343 0.49969 1.00000
  Hf2 Hf 0.83343 0.16657 0.50031 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.92628 0.07372 0.27832 1.00000
  Rh2 Rh 0.74079 0.25921 0.72143 1.00000
  Rh3 Rh 0.07372 0.92628 0.72168 1.00000
  Rh4 Rh 0.59250 0.40750 0.27773 1.00000
  Rh5 Rh 0.25921 0.74079 0.27857 1.00000
  Rh6 Rh 0.40750 0.59250 0.72227 1.00000
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