Li2Mn(SiO3)2
Alexandria ALEXAlex-ID: agm003249263 · Space group: Fdd2 (#43)
Basic Information
Formula
Li2Mn(SiO3)2
Alex-ID
agm003249263
Elements
4
Sites
44
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
529.35
ų
Cell a
7.2839
Å
Cell b
10.5090
Å
Cell c
7.3868
Å
α angle
110.58
°
β angle
89.99
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn(SiO3)2
Li
8.00 · 18.2%
Mn
4.00 · 9.1%
Si
8.00 · 18.2%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0113
eV/atom
Formation energy
-2.8373
eV/atom
Corrected total energy
-339.2116
eV
Raw total energy
-315.6332
eV
Electronic Structure
Indirect band gap
3.4535
eV
Direct band gap
3.4739
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
AB2C2D6_175_spg43
Decomposition
Li2MnSiO4 SiO2
Computed at
2021-12-20 19:16:27.102473
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: agm003249263).
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 agm003249263
data_agm003249263
_cell_length_a 7.28393
_cell_length_b 10.50902
_cell_length_c 7.38679
_cell_angle_alpha 110.58057
_cell_angle_beta 89.99469
_cell_angle_gamma 90.00375
_cell_volume 529.34924
_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 0.71991 0.83542 0.18920 1.00000
Li2 Li 0.21991 0.83542 0.68920 1.00000
Li3 Li 0.46980 0.66368 0.35336 1.00000
Li4 Li 0.96981 0.66368 0.85336 1.00000
Li5 Li 0.46979 0.33538 0.64697 1.00000
Li6 Li 0.96980 0.33538 0.14697 1.00000
Li7 Li 0.71989 0.16363 0.81110 1.00000
Li8 Li 0.21989 0.16363 0.31110 1.00000
Mn1 Mn 0.21589 0.49950 0.50014 1.00000
Mn2 Mn 0.46599 0.99950 0.50013 1.00000
Mn3 Mn 0.71588 0.49950 0.00013 1.00000
Mn4 Mn 0.96599 0.99950 0.00013 1.00000
Si1 Si 0.28752 0.83231 0.09904 1.00000
Si2 Si 0.78753 0.83231 0.59903 1.00000
Si3 Si 0.53749 0.66668 0.76621 1.00000
Si4 Si 0.03750 0.66669 0.26622 1.00000
Si5 Si 0.53752 0.33236 0.23406 1.00000
Si6 Si 0.03752 0.33236 0.73406 1.00000
Si7 Si 0.28752 0.16674 0.90124 1.00000
Si8 Si 0.78752 0.16674 0.40124 1.00000
O1 O 0.31700 0.98226 0.25811 1.00000
O2 O 0.81700 0.98226 0.75811 1.00000
O3 O 0.56695 0.51674 0.77531 1.00000
O4 O 0.06695 0.51675 0.27530 1.00000
O5 O 0.56697 0.48231 0.22498 1.00000
O6 O 0.06697 0.48231 0.72498 1.00000
O7 O 0.31701 0.01680 0.74216 1.00000
O8 O 0.81701 0.01680 0.24216 1.00000
O9 O 0.13093 0.82567 0.93808 1.00000
O10 O 0.63093 0.82567 0.43807 1.00000
O11 O 0.88089 0.67334 0.11193 1.00000
O12 O 0.38088 0.67334 0.61192 1.00000
O13 O 0.88089 0.32568 0.88836 1.00000
O14 O 0.38090 0.32568 0.38836 1.00000
O15 O 0.13091 0.17335 0.06220 1.00000
O16 O 0.63091 0.17335 0.56220 1.00000
O17 O 0.23870 0.72418 0.21537 1.00000
O18 O 0.73871 0.72418 0.71537 1.00000
O19 O 0.48877 0.77484 0.99073 1.00000
O20 O 0.98876 0.77483 0.49072 1.00000
O21 O 0.48874 0.22422 0.00957 1.00000
O22 O 0.98874 0.22422 0.50957 1.00000
O23 O 0.23874 0.27491 0.78494 1.00000
O24 O 0.73873 0.27491 0.28494 1.00000
