Li6Cr2O7

Alexandria ALEX

Alex-ID: agm005262080 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

Li6Cr2O7

Alex-ID

agm005262080

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

325.63

Å³

Cell a

5.0607

Cell b

7.9427

Cell c

9.0265

α angle

63.83

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li6Cr2O7

12.00 · 40.0%

4.00 · 13.3%

14.00 · 46.7%

Energy & Stability

Energy above hull

0.0610

eV/atom

Formation energy

-2.1504

eV/atom

Corrected total energy

-195.3876

Raw total energy

-177.5036

Electronic Structure

Indirect band gap

1.5506

Direct band gap

1.5529

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

A2B6C7_32_spg13

Decomposition

Li3CrO4 LiCrO2 Li2O

Computed at

2023-05-14 04:32:57.768091

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: agm005262080).

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 agm005262080
data_agm005262080
_cell_length_a     5.06070
_cell_length_b     7.94274
_cell_length_c     9.02649
_cell_angle_alpha  63.82862
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.62914
_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 0.80147 0.33727 0.87663 1.00000
  Li2 Li 0.19423 0.58186 0.86470 1.00000
  Li3 Li 0.19046 0.06881 0.83433 1.00000
  Li4 Li 0.19423 0.41814 0.63530 1.00000
  Li5 Li 0.80147 0.66273 0.62337 1.00000
  Li6 Li 0.19046 0.93119 0.66567 1.00000
  Li7 Li 0.80954 0.06881 0.33433 1.00000
  Li8 Li 0.19853 0.33727 0.37663 1.00000
  Li9 Li 0.80577 0.58186 0.36470 1.00000
  Li10 Li 0.80954 0.93119 0.16567 1.00000
  Li11 Li 0.80577 0.41814 0.13530 1.00000
  Li12 Li 0.19853 0.66273 0.12337 1.00000
  Cr1 Cr 0.68662 0.78186 0.90739 1.00000
  Cr2 Cr 0.68662 0.21814 0.59261 1.00000
  Cr3 Cr 0.31338 0.78186 0.40739 1.00000
  Cr4 Cr 0.31338 0.21814 0.09261 1.00000
  O1 O 0.19360 0.27787 0.88969 1.00000
  O2 O 0.78001 0.59203 0.86501 1.00000
  O3 O 0.33486 0.81382 0.89842 1.00000
  O4 O 0.78001 0.40797 0.63499 1.00000
  O5 O 0.84814 0.00000 0.75000 1.00000
  O6 O 0.19360 0.72213 0.61031 1.00000
  O7 O 0.33486 0.18618 0.60158 1.00000
  O8 O 0.66514 0.81382 0.39842 1.00000
  O9 O 0.80640 0.27787 0.38969 1.00000
  O10 O 0.15186 0.00000 0.25000 1.00000
  O11 O 0.21999 0.59203 0.36501 1.00000
  O12 O 0.66514 0.18618 0.10158 1.00000
  O13 O 0.21999 0.40797 0.13499 1.00000
  O14 O 0.80640 0.72213 0.11031 1.00000

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