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Li2TbHfRh4

Alexandria ALEX

Alex-ID: agm035493776 · Space group: R-3m (#166)

Basic Information

Formula
Li2TbHfRh4
Alex-ID
agm035493776
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
127.13
ų
Cell a
7.8062
Å
Cell b
7.8062
Å
Cell c
7.8062
Å
α angle
33.22
°
β angle
33.22
°
γ angle
33.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TbHfRh4
Li
2.00 · 25.0%
Tb
1.00 · 12.5%
Hf
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.6153
eV/atom
Corrected total energy
-52.7416
eV
Raw total energy
-52.7416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LiHfRh2 TbRh2 Li

Computed at

2025-02-24 20:11:15

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: agm035493776).

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 agm035493776
data_agm035493776
_cell_length_a     7.80622
_cell_length_b     7.80622
_cell_length_c     7.80622
_cell_angle_alpha  33.22367
_cell_angle_beta   33.22367
_cell_angle_gamma  33.22367
_cell_volume       127.12892
_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
  Li1 Li 0.24883 0.24883 0.24883 1.00000
  Li2 Li 0.75117 0.75117 0.75117 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.62046 0.62046 0.62046 1.00000
  Rh2 Rh 0.12805 0.12805 0.12805 1.00000
  Rh3 Rh 0.87195 0.87195 0.87195 1.00000
  Rh4 Rh 0.37954 0.37954 0.37954 1.00000
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