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Tb2DyTmRh4

Alexandria ALEX

Alex-ID: agm024952659 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2DyTmRh4
Alex-ID
agm024952659
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
320.79
ų
Cell a
6.9018
Å
Cell b
6.9018
Å
Cell c
6.7345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyTmRh4
Tb
4.00 · 25.0%
Dy
2.00 · 12.5%
Tm
2.00 · 12.5%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.8724
eV/atom
Corrected total energy
-109.4494
eV
Raw total energy
-109.4494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

TbTm2Rh3 Tb2DyRh3 DyTm2Rh3

Computed at

2025-01-01 04:21:48

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: agm024952659).

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 agm024952659
data_agm024952659
_cell_length_a     6.90175
_cell_length_b     6.90175
_cell_length_c     6.73448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.79132
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75295 0.75295 0.74940 1.00000
  Rh2 Rh 0.75295 0.75295 0.25060 1.00000
  Rh3 Rh 0.24705 0.24705 0.74940 1.00000
  Rh4 Rh 0.24705 0.24705 0.25060 1.00000
  Rh5 Rh 0.24705 0.75295 0.74940 1.00000
  Rh6 Rh 0.75295 0.24705 0.74940 1.00000
  Rh7 Rh 0.24705 0.75295 0.25060 1.00000
  Rh8 Rh 0.75295 0.24705 0.25060 1.00000
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