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Li2B(Rh2Pb)2

Alexandria ALEX

Alex-ID: agm004567902 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2B(Rh2Pb)2
Alex-ID
agm004567902
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.47
ų
Cell a
5.7334
Å
Cell b
5.7334
Å
Cell c
5.7334
Å
α angle
92.95
°
β angle
118.31
°
γ angle
118.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2B(Rh2Pb)2
Li
2.00 · 22.2%
B
1.00 · 11.1%
Rh
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.3086
eV/atom
Corrected total energy
-50.1054
eV
Raw total energy
-50.1054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

RhPb4 Rh5Pb7 LiRh2Pb Li2B2Rh3

Computed at

2022-06-19 15:29:29.010975

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: agm004567902).

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 agm004567902
data_agm004567902
_cell_length_a     5.73338
_cell_length_b     5.73338
_cell_length_c     5.73338
_cell_angle_alpha  92.95193
_cell_angle_beta   118.31059
_cell_angle_gamma  118.31059
_cell_volume       136.47230
_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 0.71667 0.71667 1.00000
  Li2 Li 1.00000 0.28333 0.28333 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.75440 0.24560 1.00000
  Rh2 Rh 0.50880 0.75440 0.75440 1.00000
  Rh3 Rh 0.00000 0.24560 0.75440 1.00000
  Rh4 Rh 0.49120 0.24560 0.24560 1.00000
  Pb1 Pb 0.50000 0.75000 0.25000 1.00000
  Pb2 Pb 0.50000 0.25000 0.75000 1.00000
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