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Li2Yb3Rh7

Alexandria ALEX

Alex-ID: agm101855071 · Space group: R-3m (#166)

Basic Information

Formula
Li2Yb3Rh7
Alex-ID
agm101855071
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.70
ų
Cell a
8.9385
Å
Cell b
8.9385
Å
Cell c
8.9385
Å
α angle
34.62
°
β angle
34.62
°
γ angle
34.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Yb3Rh7
Li
2.00 · 16.7%
Yb
3.00 · 25.0%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.3939
eV/atom
Corrected total energy
-64.5927
eV
Raw total energy
-64.5927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
48.5960
Total magnetisation
0.2950
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Li2Rh YbRh2

Computed at

2025-05-16 22:10:46

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: agm101855071).

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 agm101855071
data_agm101855071
_cell_length_a     8.93852
_cell_length_b     8.93852
_cell_length_c     8.93852
_cell_angle_alpha  34.62140
_cell_angle_beta   34.62140
_cell_angle_gamma  34.62140
_cell_volume       205.70221
_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 0.66410 0.66410 0.66410 1.00000
  Li2 Li 0.33590 0.33590 0.33590 1.00000
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Yb2 Yb 0.85922 0.85922 0.85922 1.00000
  Yb3 Yb 0.14078 0.14078 0.14078 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.41408 0.41408 0.92336 1.00000
  Rh3 Rh 0.92336 0.41408 0.41408 1.00000
  Rh4 Rh 0.41408 0.92336 0.41408 1.00000
  Rh5 Rh 0.58592 0.58592 0.07664 1.00000
  Rh6 Rh 0.58592 0.07664 0.58592 1.00000
  Rh7 Rh 0.07664 0.58592 0.58592 1.00000
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