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Li2Cr(SiO3)2

Alexandria ALEX

Alex-ID: agm005239351 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Li2Cr(SiO3)2
Alex-ID
agm005239351
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
277.40
ų
Cell a
5.8735
Å
Cell b
5.8735
Å
Cell c
9.1253
Å
α angle
89.53
°
β angle
89.53
°
γ angle
118.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cr(SiO3)2
Li
4.00 · 18.2%
Cr
2.00 · 9.1%
Si
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-2.7382
eV/atom
Corrected total energy
-168.3321
eV
Raw total energy
-155.8786
eV

Electronic Structure

Indirect band gap
2.4577
eV
Direct band gap
2.5397
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D6_58_spg15

Decomposition

Li2Si2O5 Cr2O3 Cr

Computed at

2023-05-08 23:07:44.537878

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: agm005239351).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005239351
data_agm005239351
_cell_length_a     5.87346
_cell_length_b     5.87346
_cell_length_c     9.12530
_cell_angle_alpha  89.53478
_cell_angle_beta   89.53478
_cell_angle_gamma  118.20131
_cell_volume       277.39625
_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 0.41516 0.68048 0.38652 1.00000
  Li2 Li 0.68048 0.41516 0.88652 1.00000
  Li3 Li 0.31952 0.58484 0.11348 1.00000
  Li4 Li 0.58484 0.31952 0.61348 1.00000
  Cr1 Cr 0.75661 0.24339 0.25000 1.00000
  Cr2 Cr 0.24339 0.75661 0.75000 1.00000
  Si1 Si 0.87290 0.80119 0.13908 1.00000
  Si2 Si 0.80119 0.87290 0.63908 1.00000
  Si3 Si 0.19881 0.12710 0.36092 1.00000
  Si4 Si 0.12710 0.19881 0.86092 1.00000
  O1 O 0.64776 0.85057 0.21779 1.00000
  O2 O 0.85057 0.64776 0.71779 1.00000
  O3 O 0.76058 0.50239 0.09237 1.00000
  O4 O 0.50239 0.76058 0.59237 1.00000
  O5 O 0.12264 0.87736 0.25000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.87736 0.12264 0.75000 1.00000
  O8 O 0.00000 0.00000 0.50000 1.00000
  O9 O 0.49761 0.23942 0.40763 1.00000
  O10 O 0.23942 0.49761 0.90763 1.00000
  O11 O 0.14943 0.35224 0.28221 1.00000
  O12 O 0.35224 0.14943 0.78221 1.00000
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