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Tb2Ce(DyRh)2

Alexandria ALEX

Alex-ID: agm017200768 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce(DyRh)2
Alex-ID
agm017200768
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.18
ų
Cell a
6.3380
Å
Cell b
6.3380
Å
Cell c
8.8296
Å
α angle
64.34
°
β angle
115.66
°
γ angle
145.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce(DyRh)2
Tb
2.00 · 28.6%
Ce
1.00 · 14.3%
Dy
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.5348
eV/atom
Corrected total energy
-42.8523
eV
Raw total energy
-42.8523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
10.7790
Total magnetisation
0.5116
μB

Additional Information

Prototype ID

AB2C2D2_73_spg12

Decomposition

Tb7Rh3 Dy5Rh3 Dy7Rh3 Ce

Computed at

2025-05-27 22:37:52

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: agm017200768).

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 agm017200768
data_agm017200768
_cell_length_a     6.33803
_cell_length_b     6.33803
_cell_length_c     8.82965
_cell_angle_alpha  64.34409
_cell_angle_beta   115.65591
_cell_angle_gamma  145.02123
_cell_volume       181.17742
_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 0.33988 0.66012 0.18932 1.00000
  Tb2 Tb 0.66012 0.33988 0.81068 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.11954 0.88046 0.44109 1.00000
  Dy2 Dy 0.88046 0.11954 0.55891 1.00000
  Rh1 Rh 0.66532 0.33468 0.22518 1.00000
  Rh2 Rh 0.33468 0.66532 0.77482 1.00000
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