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Tb2HoRh3

Alexandria ALEX

Alex-ID: agm017758186 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2HoRh3
Alex-ID
agm017758186
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
121.15
ų
Cell a
7.6703
Å
Cell b
7.6703
Å
Cell c
3.4362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoRh3
Tb
2.00 · 33.3%
Ho
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8741
eV/atom
Corrected total energy
-41.1423
eV
Raw total energy
-41.1423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3837
eV
DOS at Fermi level
1.6222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Tb2HoRh3

Computed at

2024-11-13 12:24:04.958475

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: agm017758186).

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 agm017758186
data_agm017758186
_cell_length_a     7.67034
_cell_length_b     7.67034
_cell_length_c     3.43624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18181
_cell_volume       121.15466
_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 0.33367 0.66633 0.00000 1.00000
  Tb2 Tb 0.66633 0.33367 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16543 0.83457 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.83457 0.16543 0.50000 1.00000
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