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LiMnF5

Alexandria ALEX

Alex-ID: agm005242548 · Space group: P-1 (#2)

Basic Information

Formula
LiMnF5
Alex-ID
agm005242548
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
188.47
ų
Cell a
5.7199
Å
Cell b
5.3389
Å
Cell c
7.8363
Å
α angle
115.61
°
β angle
99.93
°
γ angle
109.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnF5
Li
2.00 · 14.3%
Mn
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.7038
eV/atom
Corrected total energy
-74.2254
eV
Raw total energy
-70.8637
eV

Electronic Structure

Indirect band gap
1.2638
eV
Direct band gap
1.2738
eV
DOS at Fermi level
-0.0024
Total magnetisation
6.1385
μB

Additional Information

Prototype ID

ABC5_575_spg2

Decomposition

LiMnF5

Computed at

2022-12-12 12:48:04.666632

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: agm005242548).

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 agm005242548
data_agm005242548
_cell_length_a     5.71992
_cell_length_b     5.33894
_cell_length_c     7.83625
_cell_angle_alpha  115.60950
_cell_angle_beta   99.93131
_cell_angle_gamma  109.64530
_cell_volume       188.47146
_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 0.48156 0.79350 0.16914 1.00000
  Li2 Li 0.51844 0.20650 0.83086 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.40391 0.25081 0.60262 1.00000
  F2 F 0.37603 0.74945 0.65602 1.00000
  F3 F 0.85164 0.75126 0.70949 1.00000
  F4 F 0.71655 0.72841 0.01491 1.00000
  F5 F 0.17238 0.77045 0.99865 1.00000
  F6 F 0.59609 0.74919 0.39738 1.00000
  F7 F 0.82762 0.22955 0.00135 1.00000
  F8 F 0.28345 0.27159 0.98509 1.00000
  F9 F 0.14836 0.24874 0.29051 1.00000
  F10 F 0.62397 0.25055 0.34398 1.00000
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