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Li2CrSiO4

Alexandria ALEX

Alex-ID: agm005283377 · Space group: P3_121 (#152)

Alexandria Database API

Basic Information

Formula
Li2CrSiO4
Alex-ID
agm005283377
Elements
4
Sites
24
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
263.32
ų
Cell a
5.0952
Å
Cell b
5.0952
Å
Cell c
11.7119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CrSiO4
Li
6.00 · 25.0%
Cr
3.00 · 12.5%
Si
3.00 · 12.5%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-2.6132
eV/atom
Corrected total energy
-178.8373
eV
Raw total energy
-164.3708
eV

Electronic Structure

Indirect band gap
3.0237
eV
Direct band gap
3.0237
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2D4_14_spg152

Decomposition

Li2SiO3 Cr2O3 Cr

Computed at

2023-05-09 15:05:35.753444

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: agm005283377).

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 agm005283377
data_agm005283377
_cell_length_a     5.09523
_cell_length_b     5.09523
_cell_length_c     11.71186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.32042
_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 0.33098 0.89318 0.08582 1.00000
  Li2 Li 0.10682 0.43780 0.41915 1.00000
  Li3 Li 0.56220 0.66902 0.75249 1.00000
  Li4 Li 0.43780 0.10682 0.58085 1.00000
  Li5 Li 0.66902 0.56220 0.24751 1.00000
  Li6 Li 0.89318 0.33098 0.91418 1.00000
  Cr1 Cr 0.00000 0.45297 0.66667 1.00000
  Cr2 Cr 0.54703 0.54703 0.00000 1.00000
  Cr3 Cr 0.45297 0.00000 0.33333 1.00000
  Si1 Si 0.00000 0.19781 0.16667 1.00000
  Si2 Si 0.19781 0.00000 0.83333 1.00000
  Si3 Si 0.80219 0.80219 0.50000 1.00000
  O1 O 0.13304 0.84464 0.46090 1.00000
  O2 O 0.11844 0.44043 0.05944 1.00000
  O3 O 0.32199 0.88156 0.72611 1.00000
  O4 O 0.15536 0.28839 0.79423 1.00000
  O5 O 0.28839 0.15536 0.20577 1.00000
  O6 O 0.71161 0.86696 0.12757 1.00000
  O7 O 0.55957 0.67801 0.39277 1.00000
  O8 O 0.67801 0.55957 0.60723 1.00000
  O9 O 0.44043 0.11844 0.94056 1.00000
  O10 O 0.86696 0.71161 0.87243 1.00000
  O11 O 0.84464 0.13304 0.53910 1.00000
  O12 O 0.88156 0.32199 0.27389 1.00000
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