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HEAS Data Platform · Materials Science Database

TbY2TmRh4

Alexandria ALEX

Alex-ID: agm040307302 · Space group: P4/mmm (#123)

Basic Information

Formula
TbY2TmRh4
Alex-ID
agm040307302
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
160.51
ų
Cell a
4.8392
Å
Cell b
4.8392
Å
Cell c
6.8542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2TmRh4
Tb
1.00 · 12.5%
Y
2.00 · 25.0%
Tm
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.8702
eV/atom
Corrected total energy
-58.3973
eV
Raw total energy
-58.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

Tb2YRh3 YTm2Rh3 TbY2Rh3

Computed at

2024-12-24 00:46:42

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: agm040307302).

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 agm040307302
data_agm040307302
_cell_length_a     4.83922
_cell_length_b     4.83922
_cell_length_c     6.85417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.51143
_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 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.75266 1.00000
  Rh2 Rh 0.50000 0.00000 0.24734 1.00000
  Rh3 Rh 0.00000 0.50000 0.24734 1.00000
  Rh4 Rh 0.00000 0.50000 0.75266 1.00000
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