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Li6PtRh2

Alexandria ALEX

Alex-ID: agm005694060 · Space group: R-3m (#166)

Basic Information

Formula
Li6PtRh2
Alex-ID
agm005694060
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.16
ų
Cell a
4.9980
Å
Cell b
4.9928
Å
Cell c
4.9928
Å
α angle
96.37
°
β angle
96.24
°
γ angle
96.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6PtRh2
Li
6.00 · 66.7%
Pt
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.2696
eV/atom
Corrected total energy
-34.7002
eV
Raw total energy
-34.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.5513
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Li2Rh Li15Pt4 LiRh

Computed at

2023-07-08 13:01:26.264348

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: agm005694060).

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 agm005694060
data_agm005694060
_cell_length_a     4.99796
_cell_length_b     4.99277
_cell_length_c     4.99276
_cell_angle_alpha  96.37185
_cell_angle_beta   96.24401
_cell_angle_gamma  96.24386
_cell_volume       122.15937
_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 0.16644 0.49998 0.83349 1.00000
  Li2 Li 0.83356 0.16651 0.50002 1.00000
  Li3 Li 0.83356 0.50002 0.16651 1.00000
  Li4 Li 0.50000 0.16626 0.83374 1.00000
  Li5 Li 0.16644 0.83349 0.49998 1.00000
  Li6 Li 0.50000 0.83374 0.16626 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66333 0.66333 0.66333 1.00000
  Rh2 Rh 0.33667 0.33667 0.33667 1.00000
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