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TbDy2HoRh4

Alexandria ALEX

Alex-ID: agm045579159 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbDy2HoRh4
Alex-ID
agm045579159
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
160.71
ų
Cell a
4.8789
Å
Cell b
4.8789
Å
Cell c
6.7515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2HoRh4
Tb
1.00 · 12.5%
Dy
2.00 · 25.0%
Ho
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.8736
eV/atom
Corrected total energy
-54.8131
eV
Raw total energy
-54.8131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
4.2100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_62_spg10

Decomposition

Tb2DyRh3 DyHo2Rh3 TbDy2Rh3

Computed at

2024-12-29 22:00:18

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: agm045579159).

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 agm045579159
data_agm045579159
_cell_length_a     4.87888
_cell_length_b     4.87888
_cell_length_c     6.75154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.70974
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.75130 1.00000
  Rh2 Rh 0.00000 0.50000 0.24870 1.00000
  Rh3 Rh 0.50000 0.00000 0.24870 1.00000
  Rh4 Rh 0.50000 0.00000 0.75130 1.00000
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