Li8Cr(FeO4)3

Alexandria ALEX

Alex-ID: agm005280056 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula

Li8Cr(FeO4)3

Alex-ID

agm005280056

Elements

Sites

Space group

P2 (#3)

Crystal system

monoclinic

Volume

203.06

Å³

Cell a

8.3570

Cell b

4.9366

Cell c

4.9221

α angle

89.84

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li8Cr(FeO4)3

8.00 · 33.3%

1.00 · 4.2%

3.00 · 12.5%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.1681

eV/atom

Formation energy

-1.8788

eV/atom

Corrected total energy

-154.9112

Raw total energy

-136.2717

Electronic Structure

Indirect band gap

0.6210

Direct band gap

0.6571

DOS at Fermi level

-0.3160

Total magnetisation

-0.0450

μB

Additional Information

Prototype ID

AB3C8D12_0_spg1

Decomposition

Li5FeO4 LiFeO2 Li2CrO4 LiO8

Computed at

2023-05-09 19:25:58.293226

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: agm005280056).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005280056
data_agm005280056
_cell_length_a     8.35703
_cell_length_b     4.93659
_cell_length_c     4.92211
_cell_angle_alpha  89.83701
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.06203
_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 0.23127 0.00000 0.50000 1.00000
  Li2 Li 0.92049 0.00000 0.50000 1.00000
  Li3 Li 0.25432 0.00000 0.00000 1.00000
  Li4 Li 0.56573 0.00000 0.00000 1.00000
  Li5 Li 0.07058 0.50000 0.50000 1.00000
  Li6 Li 0.75595 0.50000 0.50000 1.00000
  Li7 Li 0.41740 0.50000 0.00000 1.00000
  Li8 Li 0.73136 0.50000 0.00000 1.00000
  Cr1 Cr 0.90365 0.00000 0.00000 1.00000
  Fe1 Fe 0.58061 0.00000 0.50000 1.00000
  Fe2 Fe 0.40510 0.50000 0.50000 1.00000
  Fe3 Fe 0.08158 0.50000 0.00000 1.00000
  O1 O 0.74316 0.85393 0.24991 1.00000
  O2 O 0.41726 0.82817 0.28625 1.00000
  O3 O 0.06712 0.82850 0.21462 1.00000
  O4 O 0.91917 0.66679 0.78022 1.00000
  O5 O 0.56711 0.67262 0.71517 1.00000
  O6 O 0.24527 0.65068 0.75352 1.00000
  O7 O 0.24527 0.34932 0.24648 1.00000
  O8 O 0.56711 0.32738 0.28483 1.00000
  O9 O 0.91917 0.33321 0.21978 1.00000
  O10 O 0.06712 0.17150 0.78538 1.00000
  O11 O 0.41726 0.17183 0.71375 1.00000
  O12 O 0.74316 0.14607 0.75009 1.00000

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