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Li2MnSiO4

Alexandria ALEX

Alex-ID: agm003280950 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Li2MnSiO4
Alex-ID
agm003280950
Elements
4
Sites
16
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
185.07
ų
Cell a
5.4075
Å
Cell b
5.4075
Å
Cell c
6.3371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnSiO4
Li
4.00 · 25.0%
Mn
2.00 · 12.5%
Si
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-2.6767
eV/atom
Corrected total energy
-119.3341
eV
Raw total energy
-110.3540
eV

Electronic Structure

Indirect band gap
2.9742
eV
Direct band gap
3.0192
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D4_48_spg20

Decomposition

Li2MnSiO4

Computed at

2022-01-14 00:53:31

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: agm003280950).

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 agm003280950
data_agm003280950
_cell_length_a     5.40754
_cell_length_b     5.40754
_cell_length_c     6.33713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.92964
_cell_volume       185.06526
_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 0.68944 0.31056 0.25000 1.00000
  Li2 Li 0.31056 0.68944 0.75000 1.00000
  Li3 Li 0.17699 0.17699 0.00000 1.00000
  Li4 Li 0.82301 0.82301 0.50000 1.00000
  Mn1 Mn 0.67918 0.32082 0.75000 1.00000
  Mn2 Mn 0.32082 0.67918 0.25000 1.00000
  Si1 Si 0.17474 0.17474 0.50000 1.00000
  Si2 Si 0.82526 0.82526 0.00000 1.00000
  O1 O 0.87186 0.20534 0.49376 1.00000
  O2 O 0.79466 0.12814 0.00624 1.00000
  O3 O 0.12814 0.79466 0.99376 1.00000
  O4 O 0.20534 0.87186 0.50624 1.00000
  O5 O 0.29331 0.30852 0.71487 1.00000
  O6 O 0.69148 0.70669 0.78513 1.00000
  O7 O 0.30852 0.29331 0.28513 1.00000
  O8 O 0.70669 0.69148 0.21487 1.00000
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