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Li3Cr2(RhO4)2

Alexandria ALEX

Alex-ID: agm009246725 · Space group: C2/m (#12)

Basic Information

Formula
Li3Cr2(RhO4)2
Alex-ID
agm009246725
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.81
ų
Cell a
5.9570
Å
Cell b
5.9570
Å
Cell c
5.9574
Å
α angle
60.40
°
β angle
60.40
°
γ angle
62.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cr2(RhO4)2
Li
3.00 · 20.0%
Cr
2.00 · 13.3%
Rh
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-1.8881
eV/atom
Corrected total energy
-107.6783
eV
Raw total energy
-98.0340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
6.5710
Total magnetisation
5.1031
μB

Additional Information

Prototype ID

A2B2C3D8_1_spg2

Decomposition

Li(RhO2)2 LiCrO2

Computed at

2024-05-04 11:37:40.191951

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: agm009246725).

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 agm009246725
data_agm009246725
_cell_length_a     5.95699
_cell_length_b     5.95699
_cell_length_c     5.95739
_cell_angle_alpha  60.39677
_cell_angle_beta   60.39677
_cell_angle_gamma  62.26142
_cell_volume       152.80617
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22399 0.78183 0.24331 1.00000
  O2 O 0.24492 0.24492 0.23996 1.00000
  O3 O 0.75835 0.75835 0.21887 1.00000
  O4 O 0.21817 0.77601 0.75669 1.00000
  O5 O 0.78183 0.22399 0.24331 1.00000
  O6 O 0.24165 0.24165 0.78113 1.00000
  O7 O 0.75508 0.75508 0.76004 1.00000
  O8 O 0.77601 0.21817 0.75669 1.00000
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