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LiRhPbO4

Alexandria ALEX

Alex-ID: agm005062425 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiRhPbO4
Alex-ID
agm005062425
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
190.20
ų
Cell a
6.2620
Å
Cell b
6.4415
Å
Cell c
6.4415
Å
α angle
62.99
°
β angle
60.92
°
γ angle
60.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiRhPbO4
Li
2.00 · 14.3%
Rh
2.00 · 14.3%
Pb
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.5325
eV/atom
Corrected total energy
-87.0681
eV
Raw total energy
-81.4498
eV

Electronic Structure

Indirect band gap
0.6727
eV
Direct band gap
0.9654
eV
DOS at Fermi level
-0.0562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Li4PbO4 Rh2Pb2O7 Li2RhO3 PbO

Computed at

2022-07-15 11:55:24.386319

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: agm005062425).

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 agm005062425
data_agm005062425
_cell_length_a     6.26196
_cell_length_b     6.44154
_cell_length_c     6.44154
_cell_angle_alpha  62.99047
_cell_angle_beta   60.91799
_cell_angle_gamma  60.91799
_cell_volume       190.19708
_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 0.60239 0.64761 0.14761 1.00000
  Li2 Li 0.39761 0.35239 0.85239 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.75339 0.79543 0.69778 1.00000
  O2 O 0.24661 0.80222 0.70457 1.00000
  O3 O 0.75339 0.19778 0.29543 1.00000
  O4 O 0.24661 0.20457 0.30222 1.00000
  O5 O 0.22085 0.77294 0.27294 1.00000
  O6 O 0.73327 0.77294 0.27294 1.00000
  O7 O 0.26673 0.22706 0.72706 1.00000
  O8 O 0.77915 0.22706 0.72706 1.00000
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