LiCr3Fe2(HO2)6

Alexandria ALEX

Alex-ID: agm006299346 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

LiCr3Fe2(HO2)6

Alex-ID

agm006299346

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

215.97

Å³

Cell a

5.2118

Cell b

5.2118

Cell c

9.3354

α angle

84.18

β angle

84.18

γ angle

119.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiCr3Fe2(HO2)6

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

6.00 · 25.0%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.1136

eV/atom

Formation energy

-1.7267

eV/atom

Corrected total energy

-168.0882

Raw total energy

-148.1557

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0421

DOS at Fermi level

5.4211

Total magnetisation

13.0000

μB

Additional Information

Prototype ID

AB2C3D6E12_2_spg12

Decomposition

LiO8 Li2CrO4 FeHO2 CrHO2 H2O

Computed at

2024-07-21 11:12:23.806244

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: agm006299346).

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 agm006299346
data_agm006299346
_cell_length_a     5.21184
_cell_length_b     5.21184
_cell_length_c     9.33536
_cell_angle_alpha  84.17656
_cell_angle_beta   84.17656
_cell_angle_gamma  119.59175
_cell_volume       215.97268
_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 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.66605 0.33395 0.00000 1.00000
  Cr3 Cr 0.33395 0.66605 0.00000 1.00000
  Fe1 Fe 0.16441 0.83559 0.50000 1.00000
  Fe2 Fe 0.83559 0.16441 0.50000 1.00000
  H1 H 0.22091 0.22091 0.27535 1.00000
  H2 H 0.92342 0.56306 0.27730 1.00000
  H3 H 0.56306 0.92342 0.27730 1.00000
  H4 H 0.43694 0.07658 0.72270 1.00000
  H5 H 0.07658 0.43694 0.72270 1.00000
  H6 H 0.77909 0.77909 0.72465 1.00000
  O1 O 0.18207 0.18207 0.38857 1.00000
  O2 O 0.29392 0.29392 0.10857 1.00000
  O3 O 0.88293 0.52751 0.38907 1.00000
  O4 O 0.96146 0.62728 0.10628 1.00000
  O5 O 0.52751 0.88293 0.38907 1.00000
  O6 O 0.62728 0.96146 0.10628 1.00000
  O7 O 0.37272 0.03854 0.89372 1.00000
  O8 O 0.47249 0.11707 0.61093 1.00000
  O9 O 0.03854 0.37272 0.89372 1.00000
  O10 O 0.11707 0.47249 0.61093 1.00000
  O11 O 0.70608 0.70608 0.89143 1.00000
  O12 O 0.81793 0.81793 0.61143 1.00000

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