Li2Cr(Si2O5)3

Alexandria ALEX

Alex-ID: agm005248784 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2Cr(Si2O5)3

Alex-ID

agm005248784

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

312.11

Å³

Cell a

7.0767

Cell b

7.4559

Cell c

7.1713

α angle

93.72

β angle

114.27

γ angle

110.91

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2Cr(Si2O5)3

2.00 · 8.3%

1.00 · 4.2%

6.00 · 25.0%

15.00 · 62.5%

Energy & Stability

Energy above hull

0.0755

eV/atom

Formation energy

-2.9523

eV/atom

Corrected total energy

-191.2165

Raw total energy

-178.6691

Electronic Structure

Indirect band gap

1.2790

Direct band gap

1.2908

DOS at Fermi level

-0.0024

Total magnetisation

1.9615

μB

Additional Information

Prototype ID

AB2C6D15_25_spg2

Decomposition

Li2Si2O5 Li2CrO4 Cr2O3 SiO2

Computed at

2023-05-09 18:04:57.201246

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: agm005248784).

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 agm005248784
data_agm005248784
_cell_length_a     7.07671
_cell_length_b     7.45586
_cell_length_c     7.17134
_cell_angle_alpha  93.72155
_cell_angle_beta   114.26949
_cell_angle_gamma  110.91438
_cell_volume       312.10500
_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 0.24154 0.00033 0.80776 1.00000
  Li2 Li 0.75846 0.99967 0.19224 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.11998 0.38704 0.81086 1.00000
  Si2 Si 0.68346 0.24100 0.82937 1.00000
  Si3 Si 0.29779 0.30680 0.49914 1.00000
  Si4 Si 0.70221 0.69320 0.50086 1.00000
  Si5 Si 0.31654 0.75900 0.17063 1.00000
  Si6 Si 0.88002 0.61296 0.18914 1.00000
  O1 O 0.16502 0.21068 0.91854 1.00000
  O2 O 0.71412 0.39694 0.02321 1.00000
  O3 O 0.71714 0.05153 0.90776 1.00000
  O4 O 0.16982 0.38351 0.60962 1.00000
  O5 O 0.41404 0.17249 0.64751 1.00000
  O6 O 0.85318 0.35070 0.73111 1.00000
  O7 O 0.90146 0.83514 0.72906 1.00000
  O8 O 0.50000 0.50000 0.50000 1.00000
  O9 O 0.09854 0.16486 0.27094 1.00000
  O10 O 0.14682 0.64930 0.26889 1.00000
  O11 O 0.58596 0.82751 0.35249 1.00000
  O12 O 0.83018 0.61649 0.39038 1.00000
  O13 O 0.28286 0.94847 0.09224 1.00000
  O14 O 0.28588 0.60306 0.97679 1.00000
  O15 O 0.83498 0.78932 0.08146 1.00000

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