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Tb2Dy(ZrRh2)3

Alexandria ALEX

Alex-ID: agm028111663 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy(ZrRh2)3
Alex-ID
agm028111663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.22
ų
Cell a
7.4417
Å
Cell b
7.4417
Å
Cell c
8.3649
Å
α angle
57.84
°
β angle
122.16
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy(ZrRh2)3
Tb
2.00 · 16.7%
Dy
1.00 · 8.3%
Zr
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.8135
eV/atom
Corrected total energy
-93.3837
eV
Raw total energy
-93.3837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Tb2DyRh3 ZrRh

Computed at

2025-03-01 01:00:37

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: agm028111663).

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 agm028111663
data_agm028111663
_cell_length_a     7.44172
_cell_length_b     7.44172
_cell_length_c     8.36490
_cell_angle_alpha  57.84057
_cell_angle_beta   122.15943
_cell_angle_gamma  143.10190
_cell_volume       230.21619
_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 0.83347 0.16653 0.99991 1.00000
  Tb2 Tb 0.16653 0.83347 0.00009 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.66655 0.33345 0.49965 1.00000
  Zr2 Zr 0.33345 0.66655 0.50035 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.42473 0.57527 0.27331 1.00000
  Rh2 Rh 0.24250 0.75750 0.72635 1.00000
  Rh3 Rh 0.57527 0.42473 0.72669 1.00000
  Rh4 Rh 0.09082 0.90918 0.27260 1.00000
  Rh5 Rh 0.75750 0.24250 0.27365 1.00000
  Rh6 Rh 0.90918 0.09082 0.72740 1.00000
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