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LiPtRh2

Alexandria ALEX

Alex-ID: agm005648928 · Space group: Imma (#74)

Basic Information

Formula
LiPtRh2
Alex-ID
agm005648928
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
111.96
ų
Cell a
5.3914
Å
Cell b
5.4246
Å
Cell c
5.4246
Å
α angle
59.35
°
β angle
60.20
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPtRh2
Li
2.00 · 25.0%
Pt
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.2477
eV/atom
Corrected total energy
-47.3909
eV
Raw total energy
-47.3909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
7.2893
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_369_spg69

Decomposition

LiPt Rh

Computed at

2023-07-12 05:24:51.721372

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: agm005648928).

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 agm005648928
data_agm005648928
_cell_length_a     5.39144
_cell_length_b     5.42456
_cell_length_c     5.42455
_cell_angle_alpha  59.35044
_cell_angle_beta   60.20172
_cell_angle_gamma  60.20172
_cell_volume       111.95553
_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 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
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