Li7Fe2(RhO4)3

Alexandria ALEX

Alex-ID: agm009524596 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula

Li7Fe2(RhO4)3

Alex-ID

agm009524596

Elements

Sites

Space group

P2/m (#10)

Crystal system

monoclinic

Volume

226.32

Å³

Cell a

9.0732

Cell b

5.1444

Cell c

5.1377

α angle

70.69

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li7Fe2(RhO4)3

7.00 · 29.2%

2.00 · 8.3%

3.00 · 12.5%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0106

eV/atom

Formation energy

-1.8225

eV/atom

Corrected total energy

-155.6160

Raw total energy

-141.7226

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0003

DOS at Fermi level

11.8368

Total magnetisation

8.3175

μB

Additional Information

Prototype ID

A2B3C7D12_11_spg10

Decomposition

Li3Fe2RhO6 Li2RhO3

Computed at

2024-05-04 11:52:25.626252

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: agm009524596).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009524596
data_agm009524596
_cell_length_a     9.07315
_cell_length_b     5.14436
_cell_length_c     5.13770
_cell_angle_alpha  70.69261
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.31813
_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 0.00000 0.50000 1.00000
  Li2 Li 0.16969 0.00000 0.00000 1.00000
  Li3 Li 0.34380 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.00000 0.00000 1.00000
  Li5 Li 0.65620 0.00000 0.50000 1.00000
  Li6 Li 0.83031 0.00000 0.00000 1.00000
  Li7 Li 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.82742 0.50000 0.50000 1.00000
  Fe2 Fe 0.17258 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.33554 0.50000 0.00000 1.00000
  Rh3 Rh 0.66446 0.50000 0.00000 1.00000
  O1 O 0.83289 0.73288 0.75848 1.00000
  O2 O 0.00000 0.72749 0.26525 1.00000
  O3 O 0.16711 0.73288 0.75848 1.00000
  O4 O 0.32512 0.73378 0.25203 1.00000
  O5 O 0.50000 0.73210 0.77283 1.00000
  O6 O 0.67488 0.73378 0.25203 1.00000
  O7 O 0.16711 0.26712 0.24152 1.00000
  O8 O 0.32512 0.26622 0.74797 1.00000
  O9 O 0.50000 0.26790 0.22717 1.00000
  O10 O 0.67488 0.26622 0.74797 1.00000
  O11 O 0.83289 0.26712 0.24152 1.00000
  O12 O 0.00000 0.27251 0.73475 1.00000

Get direct link