Li2Mn3F8
Alexandria ALEXAlex-ID: agm005269409 · Space group: P2_1/c (#14)
Basic Information
Formula
Li2Mn3F8
Alex-ID
agm005269409
Elements
3
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
692.56
ų
Cell a
11.0370
Å
Cell b
7.0589
Å
Cell c
9.0296
Å
α angle
79.89
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn3F8
Li
8.00 · 15.4%
Mn
12.00 · 23.1%
F
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0493
eV/atom
Formation energy
-2.9937
eV/atom
Corrected total energy
-326.4767
eV
Raw total energy
-306.3065
eV
Electronic Structure
Indirect band gap
3.1181
eV
Direct band gap
3.1832
eV
DOS at Fermi level
0.0000
Total magnetisation
60.0000
μB
Additional Information
Prototype ID
A2B3C8_41_spg14
Decomposition
MnF2 LiF
Computed at
2024-10-18 11:47:00
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: agm005269409).
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 agm005269409
data_agm005269409
_cell_length_a 11.03697
_cell_length_b 7.05887
_cell_length_c 9.02957
_cell_angle_alpha 79.88946
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 692.55647
_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 0.60276 0.10691 0.04463 1.00000
Li2 Li 0.89724 0.60691 0.04463 1.00000
Li3 Li 0.43907 0.25963 0.41396 1.00000
Li4 Li 0.06093 0.75963 0.41396 1.00000
Li5 Li 0.93907 0.24037 0.58604 1.00000
Li6 Li 0.56093 0.74037 0.58604 1.00000
Li7 Li 0.10276 0.39309 0.95537 1.00000
Li8 Li 0.39724 0.89309 0.95537 1.00000
Mn1 Mn 0.39036 0.35259 0.08881 1.00000
Mn2 Mn 0.10964 0.85259 0.08881 1.00000
Mn3 Mn 0.05478 0.29187 0.28169 1.00000
Mn4 Mn 0.44522 0.79187 0.28169 1.00000
Mn5 Mn 0.70598 0.32756 0.29233 1.00000
Mn6 Mn 0.79402 0.82756 0.29233 1.00000
Mn7 Mn 0.20598 0.17244 0.70767 1.00000
Mn8 Mn 0.29402 0.67244 0.70767 1.00000
Mn9 Mn 0.55478 0.20813 0.71831 1.00000
Mn10 Mn 0.94522 0.70813 0.71831 1.00000
Mn11 Mn 0.89036 0.14741 0.91119 1.00000
Mn12 Mn 0.60964 0.64741 0.91119 1.00000
F1 F 0.59234 0.39111 0.08226 1.00000
F2 F 0.20504 0.33960 0.12875 1.00000
F3 F 0.94712 0.33230 0.06968 1.00000
F4 F 0.90766 0.89111 0.08226 1.00000
F5 F 0.29496 0.83960 0.12875 1.00000
F6 F 0.55288 0.83230 0.06968 1.00000
F7 F 0.72330 0.08563 0.19619 1.00000
F8 F 0.08038 0.99399 0.27986 1.00000
F9 F 0.77670 0.58563 0.19619 1.00000
F10 F 0.44192 0.10335 0.26052 1.00000
F11 F 0.41962 0.49399 0.27986 1.00000
F12 F 0.05808 0.60335 0.26052 1.00000
F13 F 0.87767 0.26242 0.39242 1.00000
F14 F 0.60504 0.25112 0.48369 1.00000
F15 F 0.62233 0.76242 0.39242 1.00000
F16 F 0.89496 0.75112 0.48369 1.00000
F17 F 0.10504 0.24888 0.51631 1.00000
F18 F 0.37767 0.23758 0.60758 1.00000
F19 F 0.39496 0.74888 0.51631 1.00000
F20 F 0.12233 0.73758 0.60758 1.00000
F21 F 0.94192 0.39665 0.73948 1.00000
F22 F 0.58038 0.50601 0.72014 1.00000
F23 F 0.55808 0.89665 0.73948 1.00000
F24 F 0.22330 0.41437 0.80381 1.00000
F25 F 0.91962 0.00601 0.72014 1.00000
F26 F 0.27670 0.91437 0.80381 1.00000
F27 F 0.44712 0.16770 0.93032 1.00000
F28 F 0.70504 0.16040 0.87125 1.00000
F29 F 0.09234 0.10889 0.91774 1.00000
F30 F 0.05288 0.66770 0.93032 1.00000
F31 F 0.79496 0.66040 0.87125 1.00000
F32 F 0.40766 0.60889 0.91774 1.00000
