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Li4PtRh

Alexandria ALEX

Alex-ID: agm005776619 · Space group: Cmcm (#63)

Basic Information

Formula
Li4PtRh
Alex-ID
agm005776619
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
163.64
ų
Cell a
4.2662
Å
Cell b
5.1564
Å
Cell c
7.8741
Å
α angle
70.86
°
β angle
90.01
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4PtRh
Li
8.00 · 66.7%
Pt
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.3254
eV/atom
Corrected total energy
-46.0945
eV
Raw total energy
-46.0945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.8906
Total magnetisation
0.1800
μB

Additional Information

Prototype ID

ABC4_1175_spg13

Decomposition

Li15Pt4 Li2Pt LiRh

Computed at

2023-08-05 02:00:39.845032

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: agm005776619).

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 agm005776619
data_agm005776619
_cell_length_a     4.26615
_cell_length_b     5.15643
_cell_length_c     7.87409
_cell_angle_alpha  70.86394
_cell_angle_beta   90.00832
_cell_angle_gamma  90.02871
_cell_volume       163.64392
_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 0.75000 0.28816 0.91645 1.00000
  Li2 Li 0.75001 0.79122 0.91626 1.00000
  Li3 Li 0.74998 0.95801 0.58410 1.00000
  Li4 Li 0.25002 0.04199 0.41590 1.00000
  Li5 Li 0.24999 0.54404 0.41601 1.00000
  Li6 Li 0.24999 0.20878 0.08374 1.00000
  Li7 Li 0.75001 0.45596 0.58399 1.00000
  Li8 Li 0.25000 0.71184 0.08355 1.00000
  Pt1 Pt 0.74995 0.37919 0.24268 1.00000
  Pt2 Pt 0.25005 0.62081 0.75732 1.00000
  Rh1 Rh 0.24994 0.12819 0.74258 1.00000
  Rh2 Rh 0.75006 0.87181 0.25742 1.00000
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