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Li3Mn2(SiO4)2

Alexandria ALEX

Alex-ID: agm005268174 · Space group: P1 (#1)

Basic Information

Formula
Li3Mn2(SiO4)2
Alex-ID
agm005268174
Elements
4
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.72
ų
Cell a
4.8961
Å
Cell b
5.4296
Å
Cell c
6.6897
Å
α angle
88.45
°
β angle
89.64
°
γ angle
88.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn2(SiO4)2
Li
3.00 · 20.0%
Mn
2.00 · 13.3%
Si
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-2.5909
eV/atom
Corrected total energy
-113.4563
eV
Raw total energy
-104.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
3.2526
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A2B2C3D8_3_spg1

Decomposition

Mn7SiO12 Li2MnSiO4 Li2Si2O5 Li2SiO3

Computed at

2023-05-06 22:05:48.717402

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: agm005268174).

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 agm005268174
data_agm005268174
_cell_length_a     4.89609
_cell_length_b     5.42955
_cell_length_c     6.68969
_cell_angle_alpha  88.44561
_cell_angle_beta   89.64066
_cell_angle_gamma  88.71388
_cell_volume       177.72258
_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 0.50129 0.18556 0.00518 1.00000
  Li2 Li 0.00280 0.81196 0.49641 1.00000
  Li3 Li 0.00845 0.34326 0.24165 1.00000
  Mn1 Mn 0.00468 0.82292 0.97626 1.00000
  Mn2 Mn 0.51625 0.16632 0.50755 1.00000
  Si1 Si 0.98790 0.32877 0.75105 1.00000
  Si2 Si 0.49604 0.67639 0.24258 1.00000
  O1 O 0.09962 0.19446 0.96207 1.00000
  O2 O 0.65489 0.29160 0.75347 1.00000
  O3 O 0.06438 0.61861 0.73730 1.00000
  O4 O 0.10183 0.18244 0.54685 1.00000
  O5 O 0.60339 0.82794 0.43397 1.00000
  O6 O 0.15775 0.68157 0.24134 1.00000
  O7 O 0.60279 0.38414 0.25442 1.00000
  O8 O 0.60149 0.82213 0.03757 1.00000
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