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TbHo3(InRh2)4

Alexandria ALEX

Alex-ID: agm052413640 · Space group: R-3m (#166)

Basic Information

Formula
TbHo3(InRh2)4
Alex-ID
agm052413640
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
291.44
ų
Cell a
15.6551
Å
Cell b
15.6551
Å
Cell c
15.6551
Å
α angle
17.16
°
β angle
17.16
°
γ angle
17.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo3(InRh2)4
Tb
1.00 · 6.3%
Ho
3.00 · 18.8%
In
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.7665
eV/atom
Corrected total energy
-100.5217
eV
Raw total energy
-100.5217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0443
eV
DOS at Fermi level
4.4535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

TbInRh2 HoInRh2

Computed at

2024-11-01 05:12:18.730701

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: agm052413640).

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 agm052413640
data_agm052413640
_cell_length_a     15.65510
_cell_length_b     15.65510
_cell_length_c     15.65510
_cell_angle_alpha  17.16115
_cell_angle_beta   17.16115
_cell_angle_gamma  17.16115
_cell_volume       291.44298
_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
  Ho1 Ho 0.25021 0.25021 0.25021 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.74979 0.74979 0.74979 1.00000
  In1 In 0.37490 0.37490 0.37490 1.00000
  In2 In 0.62510 0.62510 0.62510 1.00000
  In3 In 0.12475 0.12475 0.12475 1.00000
  In4 In 0.87525 0.87525 0.87525 1.00000
  Rh1 Rh 0.06229 0.06229 0.06229 1.00000
  Rh2 Rh 0.31255 0.31255 0.31255 1.00000
  Rh3 Rh 0.81217 0.81217 0.81217 1.00000
  Rh4 Rh 0.56283 0.56283 0.56283 1.00000
  Rh5 Rh 0.43717 0.43717 0.43717 1.00000
  Rh6 Rh 0.68745 0.68745 0.68745 1.00000
  Rh7 Rh 0.18783 0.18783 0.18783 1.00000
  Rh8 Rh 0.93771 0.93771 0.93771 1.00000
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