Li2Mn5(Si2O7)2

Alexandria ALEX

Alex-ID: agm003282147 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2Mn5(Si2O7)2

Alex-ID

agm003282147

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

299.88

Å³

Cell a

5.5559

Cell b

7.6589

Cell c

8.0470

α angle

113.34

β angle

94.11

γ angle

103.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2Mn5(Si2O7)2

2.00 · 8.0%

5.00 · 20.0%

4.00 · 16.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.0295

eV/atom

Formation energy

-2.6754

eV/atom

Corrected total energy

-207.6683

Raw total energy

-189.4320

Electronic Structure

Indirect band gap

2.3449

Direct band gap

2.3871

DOS at Fermi level

0.0000

Total magnetisation

25.0000

μB

Additional Information

Prototype ID

A2B4C5D14_8_spg2

Decomposition

Li2MnSiO4 Mn2SiO4 SiO2

Computed at

2022-01-16 03:48:25.575585

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: agm003282147).

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 agm003282147
data_agm003282147
_cell_length_a     5.55589
_cell_length_b     7.65890
_cell_length_c     8.04697
_cell_angle_alpha  113.34033
_cell_angle_beta   94.10678
_cell_angle_gamma  103.85296
_cell_volume       299.87959
_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 0.22593 0.10524 0.46186 1.00000
  Li2 Li 0.77407 0.89476 0.53814 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.09343 0.37139 0.82542 1.00000
  Mn3 Mn 0.90657 0.62861 0.17458 1.00000
  Mn4 Mn 0.63271 0.57726 0.70335 1.00000
  Mn5 Mn 0.36729 0.42274 0.29665 1.00000
  Si1 Si 0.50730 0.21640 0.86130 1.00000
  Si2 Si 0.49270 0.78360 0.13870 1.00000
  Si3 Si 0.79407 0.20931 0.38884 1.00000
  Si4 Si 0.20593 0.79069 0.61116 1.00000
  O1 O 0.88116 0.17369 0.56838 1.00000
  O2 O 0.11884 0.82631 0.43162 1.00000
  O3 O 0.79647 0.32624 0.97556 1.00000
  O4 O 0.20353 0.67376 0.02444 1.00000
  O5 O 0.53005 0.02450 0.25929 1.00000
  O6 O 0.46995 0.97550 0.74071 1.00000
  O7 O 0.42715 0.31049 0.72088 1.00000
  O8 O 0.57285 0.68951 0.27912 1.00000
  O9 O 0.03033 0.18894 0.27435 1.00000
  O10 O 0.96967 0.81106 0.72565 1.00000
  O11 O 0.70039 0.40655 0.43214 1.00000
  O12 O 0.29961 0.59345 0.56786 1.00000
  O13 O 0.29801 0.24101 0.99973 1.00000
  O14 O 0.70199 0.75899 0.00027 1.00000

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