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Tb3Sm(HoRh3)2

Alexandria ALEX

Alex-ID: agm017641811 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3Sm(HoRh3)2
Alex-ID
agm017641811
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
244.59
ų
Cell a
7.6659
Å
Cell b
7.6659
Å
Cell c
6.9172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm(HoRh3)2
Tb
3.00 · 25.0%
Sm
1.00 · 8.3%
Ho
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.8327
eV/atom
Corrected total energy
-81.8790
eV
Raw total energy
-81.8790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.2091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Tb2HoRh3 TbHo2Rh3 SmRh

Computed at

2025-01-16 01:46:17

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: agm017641811).

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 agm017641811
data_agm017641811
_cell_length_a     7.66595
_cell_length_b     7.66595
_cell_length_c     6.91720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.00896
_cell_volume       244.58781
_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 0.66695 0.33305 0.50000 1.00000
  Tb2 Tb 0.33305 0.66695 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33235 0.66765 0.00000 1.00000
  Ho2 Ho 0.66765 0.33235 0.00000 1.00000
  Rh1 Rh 0.83177 0.16823 0.24895 1.00000
  Rh2 Rh 0.83177 0.16823 0.75105 1.00000
  Rh3 Rh 0.16823 0.83177 0.75105 1.00000
  Rh4 Rh 0.50000 0.50000 0.25209 1.00000
  Rh5 Rh 0.16823 0.83177 0.24895 1.00000
  Rh6 Rh 0.50000 0.50000 0.74791 1.00000
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