Li2MnCrO4

Alexandria ALEX

Alex-ID: agm005254200 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2MnCrO4

Alex-ID

agm005254200

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

597.82

Å³

Cell a

5.9832

Cell b

10.2576

Cell c

10.2616

α angle

108.14

β angle

91.02

γ angle

92.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2MnCrO4

16.00 · 25.0%

8.00 · 12.5%

32.00 · 50.0%

Energy & Stability

Energy above hull

0.4054

eV/atom

Formation energy

-2.2238

eV/atom

Corrected total energy

-481.9475

Raw total energy

-429.9234

Electronic Structure

Indirect band gap

0.7573

Direct band gap

0.8179

DOS at Fermi level

-0.1208

Total magnetisation

51.9984

μB

Additional Information

Prototype ID

ABC2D4_199_spg2

Decomposition

Cr2O3 MnCr2O4 Li24Mn11CrO36 Cr

Computed at

2023-01-01 22:41:51.645680

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: agm005254200).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005254200
data_agm005254200
_cell_length_a     5.98316
_cell_length_b     10.25763
_cell_length_c     10.26160
_cell_angle_alpha  108.13743
_cell_angle_beta   91.02318
_cell_angle_gamma  92.08311
_cell_volume       597.81554
_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 0.25959 0.74537 0.99270 1.00000
  Li2 Li 0.49866 0.75175 0.75159 1.00000
  Li3 Li 0.50079 0.25123 0.75015 1.00000
  Li4 Li 0.00185 0.74983 0.75059 1.00000
  Li5 Li 0.74041 0.25463 0.00730 1.00000
  Li6 Li 0.75631 0.99850 0.74973 1.00000
  Li7 Li 0.00683 0.24645 0.74638 1.00000
  Li8 Li 0.25069 0.49929 0.74892 1.00000
  Li9 Li 0.74959 0.74996 0.50106 1.00000
  Li10 Li 0.25041 0.25004 0.49894 1.00000
  Li11 Li 0.49921 0.74877 0.24985 1.00000
  Li12 Li 0.99317 0.75355 0.25362 1.00000
  Li13 Li 0.24369 0.00150 0.25027 1.00000
  Li14 Li 0.50134 0.24825 0.24841 1.00000
  Li15 Li 0.99815 0.25017 0.24941 1.00000
  Li16 Li 0.74931 0.50071 0.25108 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.24560 0.25120 0.00087 1.00000
  Mn4 Mn 0.75440 0.74880 0.99913 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
  Mn6 Mn 0.24846 0.74863 0.49993 1.00000
  Mn7 Mn 0.00000 0.50000 0.50000 1.00000
  Mn8 Mn 0.75154 0.25137 0.50007 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25516 0.99749 0.74950 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  Cr5 Cr 0.50000 0.50000 0.50000 1.00000
  Cr6 Cr 0.75107 0.49967 0.74990 1.00000
  Cr7 Cr 0.24893 0.50033 0.25010 1.00000
  Cr8 Cr 0.74484 0.00251 0.25050 1.00000
  O1 O 0.77379 0.87134 0.88476 1.00000
  O2 O 0.50255 0.11330 0.87536 1.00000
  O3 O 0.73659 0.38986 0.88457 1.00000
  O4 O 0.26891 0.88120 0.87615 1.00000
  O5 O 0.47762 0.87747 0.62121 1.00000
  O6 O 0.24204 0.37761 0.89120 1.00000
  O7 O 0.02869 0.11719 0.87419 1.00000
  O8 O 0.52833 0.62045 0.87700 1.00000
  O9 O 0.25960 0.11181 0.61887 1.00000
  O10 O 0.50040 0.38545 0.62852 1.00000
  O11 O 0.00345 0.88464 0.62743 1.00000
  O12 O 0.00307 0.61304 0.87138 1.00000
  O13 O 0.74040 0.88819 0.38113 1.00000
  O14 O 0.97482 0.37911 0.62291 1.00000
  O15 O 0.25802 0.62024 0.60832 1.00000
  O16 O 0.75885 0.12170 0.60969 1.00000
  O17 O 0.24115 0.87830 0.39031 1.00000
  O18 O 0.52238 0.12253 0.37879 1.00000
  O19 O 0.74198 0.37976 0.39168 1.00000
  O20 O 0.99655 0.11536 0.37257 1.00000
  O21 O 0.23694 0.39035 0.38407 1.00000
  O22 O 0.76306 0.60965 0.61593 1.00000
  O23 O 0.49960 0.61455 0.37148 1.00000
  O24 O 0.49745 0.88670 0.12464 1.00000
  O25 O 0.97131 0.88281 0.12581 1.00000
  O26 O 0.22621 0.12866 0.11524 1.00000
  O27 O 0.47167 0.37955 0.12300 1.00000
  O28 O 0.02518 0.62089 0.37709 1.00000
  O29 O 0.26341 0.61014 0.11543 1.00000
  O30 O 0.73109 0.11880 0.12385 1.00000
  O31 O 0.99693 0.38696 0.12862 1.00000
  O32 O 0.75796 0.62239 0.10880 1.00000

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