Navigation

HEAS Data Platform · Materials Science Database

Tb2Dy(ErRh)2

Alexandria ALEX

Alex-ID: agm017181732 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy(ErRh)2
Alex-ID
agm017181732
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.09
ų
Cell a
6.2797
Å
Cell b
6.2797
Å
Cell c
8.8625
Å
α angle
65.32
°
β angle
114.68
°
γ angle
144.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy(ErRh)2
Tb
2.00 · 28.6%
Dy
1.00 · 14.3%
Er
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.5828
eV/atom
Corrected total energy
-41.7765
eV
Raw total energy
-41.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_489_spg2

Decomposition

Tb5Rh2 Tb3Rh Dy5Rh2 Er7Rh3

Computed at

2025-06-27 06:45:19

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: agm017181732).

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 agm017181732
data_agm017181732
_cell_length_a     6.27966
_cell_length_b     6.27966
_cell_length_c     8.86250
_cell_angle_alpha  65.32215
_cell_angle_beta   114.67785
_cell_angle_gamma  144.80285
_cell_volume       181.08827
_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 0.11456 0.88544 0.92921 1.00000
  Tb2 Tb 0.88544 0.11456 0.07079 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.33238 0.66762 0.69025 1.00000
  Er2 Er 0.66762 0.33238 0.30975 1.00000
  Rh1 Rh 0.67929 0.32071 0.73910 1.00000
  Rh2 Rh 0.32071 0.67929 0.26090 1.00000
Get direct link