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Li(RhPb2)2

Alexandria ALEX

Alex-ID: agm095975814 · Space group: Amm2 (#38)

Basic Information

Formula
Li(RhPb2)2
Alex-ID
agm095975814
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
157.20
ų
Cell a
3.4112
Å
Cell b
5.4679
Å
Cell c
8.8657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(RhPb2)2
Li
1.00 · 14.3%
Rh
2.00 · 28.6%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.0447
eV/atom
Corrected total energy
-31.7629
eV
Raw total energy
-31.7629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1888_spg12

Decomposition

LiRhPb RhPb4 LiRh2Pb

Computed at

2025-04-10 21:52:32

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: agm095975814).

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 agm095975814
data_agm095975814
_cell_length_a     3.41117
_cell_length_b     5.46787
_cell_length_c     8.86572
_cell_angle_alpha  89.99854
_cell_angle_beta   90.00004
_cell_angle_gamma  71.92100
_cell_volume       157.19808
_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 0.00852 0.91219 0.85714 1.00000
  Rh1 Rh 0.86849 0.19145 0.10423 1.00000
  Rh2 Rh 0.86844 0.19136 0.61005 1.00000
  Pb1 Pb 0.27864 0.37010 0.85714 1.00000
  Pb2 Pb 0.30729 0.31318 0.35713 1.00000
  Pb3 Pb 0.58425 0.76083 0.57895 1.00000
  Pb4 Pb 0.58436 0.76089 0.13536 1.00000
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