Li2Mn4Si4O13
Alexandria ALEXAlex-ID: agm006229880 · Space group: P-1 (#2)
Basic Information
Formula
Li2Mn4Si4O13
Alex-ID
agm006229880
Elements
4
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
526.95
ų
Cell a
6.9945
Å
Cell b
8.0555
Å
Cell c
10.4985
Å
α angle
113.80
°
β angle
89.87
°
γ angle
102.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn4Si4O13
Li
4.00 · 8.7%
Mn
8.00 · 17.4%
Si
8.00 · 17.4%
O
26.00 · 56.5%
Energy & Stability
Energy above hull
0.1324
eV/atom
Formation energy
-2.6265
eV/atom
Corrected total energy
-374.1294
eV
Raw total energy
-342.4231
eV
Electronic Structure
Indirect band gap
2.4320
eV
Direct band gap
2.4320
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9987
μB
Additional Information
Prototype ID
A2B4C4D13_7_spg2
Decomposition
Li2MnSiO4 Mn2SiO4 SiO2
Computed at
2023-10-31 19:58:08
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: agm006229880).
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 agm006229880
data_agm006229880
_cell_length_a 6.99454
_cell_length_b 8.05548
_cell_length_c 10.49853
_cell_angle_alpha 113.79520
_cell_angle_beta 89.87441
_cell_angle_gamma 102.10982
_cell_volume 526.95304
_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 0.78483 0.60620 0.11998 1.00000
Li2 Li 0.28463 0.48692 0.42795 1.00000
Li3 Li 0.71537 0.51308 0.57205 1.00000
Li4 Li 0.21517 0.39380 0.88002 1.00000
Mn1 Mn 0.08478 0.82102 0.00880 1.00000
Mn2 Mn 0.57535 0.81511 0.01094 1.00000
Mn3 Mn 0.58286 0.83231 0.37783 1.00000
Mn4 Mn 0.07839 0.82507 0.38399 1.00000
Mn5 Mn 0.92161 0.17493 0.61601 1.00000
Mn6 Mn 0.41714 0.16769 0.62217 1.00000
Mn7 Mn 0.42465 0.18489 0.98906 1.00000
Mn8 Mn 0.91522 0.17898 0.99120 1.00000
Si1 Si 0.27006 0.59396 0.16978 1.00000
Si2 Si 0.72999 0.42320 0.28337 1.00000
Si3 Si 0.38041 0.14142 0.29028 1.00000
Si4 Si 0.93946 0.13393 0.28933 1.00000
Si5 Si 0.06054 0.86607 0.71067 1.00000
Si6 Si 0.61959 0.85858 0.70972 1.00000
Si7 Si 0.27001 0.57680 0.71663 1.00000
Si8 Si 0.72994 0.40604 0.83022 1.00000
O1 O 0.88220 0.01413 0.12136 1.00000
O2 O 0.20788 0.37047 0.06499 1.00000
O3 O 0.49851 0.68664 0.15068 1.00000
O4 O 0.10009 0.70518 0.15457 1.00000
O5 O 0.71647 0.34181 0.11419 1.00000
O6 O 0.38583 0.02694 0.12293 1.00000
O7 O 0.87274 0.01990 0.38690 1.00000
O8 O 0.41072 0.04176 0.39322 1.00000
O9 O 0.27979 0.64363 0.34009 1.00000
O10 O 0.78953 0.64848 0.35402 1.00000
O11 O 0.17641 0.21383 0.32342 1.00000
O12 O 0.52331 0.35829 0.34741 1.00000
O13 O 0.87543 0.33573 0.34972 1.00000
O14 O 0.12457 0.66427 0.65028 1.00000
O15 O 0.47669 0.64171 0.65259 1.00000
O16 O 0.82359 0.78617 0.67658 1.00000
O17 O 0.21047 0.35152 0.64598 1.00000
O18 O 0.72021 0.35637 0.65991 1.00000
O19 O 0.58928 0.95824 0.60678 1.00000
O20 O 0.12726 0.98010 0.61310 1.00000
O21 O 0.61417 0.97306 0.87707 1.00000
O22 O 0.28353 0.65819 0.88581 1.00000
O23 O 0.89991 0.29482 0.84543 1.00000
O24 O 0.50149 0.31336 0.84932 1.00000
O25 O 0.79212 0.62953 0.93501 1.00000
O26 O 0.11780 0.98587 0.87864 1.00000
