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Li3Mn5F15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759954 · Space group: P4bm (#100)

Materials Project API

Basic Information

Formula
Li3Mn5F15
MP-ID
mp-759954
Elements
3
Sites
46
Density
2.8654
g/cm³
Volume
672.80
ų
Cell a
13.0631
Å
Cell b
13.0631
Å
Cell c
3.9427
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4bm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.56 6.5315 3.6 (2,0,0)
15.17 5.8420 38.2 (2,1,0)
19.22 4.6185 6.9 (2,2,0)
21.51 4.1309 62.9 (3,1,0)
22.55 3.9427 100.0 (0,0,1)
24.57 3.6231 56.6 (3,2,0)
27.29 3.2681 2.1 (2,1,1)
27.31 3.2658 9.5 (4,0,0)
28.17 3.1683 29.3 (4,1,0)
29.00 3.0790 1.2 (3,3,0)
30.61 2.9210 8.4 (4,2,0)
31.36 2.8521 9.5 (3,1,1)
33.59 2.6677 10.7 (3,2,1)
35.03 2.5619 1.4 (5,1,0)
35.70 2.5150 2.3 (4,0,1)
36.38 2.4697 3.0 (4,1,1)
37.06 2.4258 4.1 (5,2,0)
40.26 2.2403 1.4 (5,3,0)
41.48 2.1772 1.1 (6,0,0)
42.06 2.1482 2.0 (5,1,1)
42.07 2.1476 3.3 (6,1,0)
43.82 2.0660 3.2 (5,2,1)
43.83 2.0655 26.7 (6,2,0)
44.41 2.0401 9.4 (5,4,0)
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Energy Properties

Formation Energy/atom
-2.91204
eV/atom
Energy/atom
-6.40141
eV/atom
Energy above Hull
0.0562
eV/atom
Uncorrected Energy
-5.7375
eV/atom
Volume/atom
14.63
ų
c/a Ratio
0.3018

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
45.9993
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.068370
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.652
Element Family
Metalloid-Nonmetal
Solute Fraction
0.348
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8762
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2847
J/mol·K
Ω Parameter
0.9600
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.163%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2696
smaller = more stable mixing
VEC
4.913
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.220
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7976
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.580
Family
F-rich Multi-Component
Matrix Element
F · 0.652

Related Tasks

Related computation task IDs (3)
aaabyzwj aaadrryt aaaedfhr

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-759954
Reference Citation

The crystal structure and related material properties of Li3Mn5F15 were obtained from the Materials Project database (MP-ID: mp-759954, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX 
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Li3Mn5F15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.06308200
_cell_length_b   13.06308200
_cell_length_c   3.94268500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn5F15
_chemical_formula_sum   'Li6 Mn10 F30'
_cell_volume   672.79597811
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.00000000  0.00000000  0.67344200  1.0
  Li  Li1  1  0.66212100  0.16212100  0.62970700  1.0
  Li  Li2  1  0.16212100  0.33787900  0.62970700  1.0
  Li  Li3  1  0.50000000  0.50000000  0.67344200  1.0
  Li  Li4  1  0.83787900  0.66212100  0.62970700  1.0
  Li  Li5  1  0.33787900  0.83787900  0.62970700  1.0
  Mn  Mn6  1  0.50000000  0.00000000  0.58344500  1.0
  Mn  Mn7  1  0.21267300  0.07992300  0.59824900  1.0
  Mn  Mn8  1  0.92007700  0.21267300  0.59824900  1.0
  Mn  Mn9  1  0.42007700  0.28732700  0.59824900  1.0
  Mn  Mn10  1  0.71267300  0.42007700  0.59824900  1.0
  Mn  Mn11  1  0.00000000  0.50000000  0.58344500  1.0
  Mn  Mn12  1  0.28732700  0.57992300  0.59824900  1.0
  Mn  Mn13  1  0.57992300  0.71267300  0.59824900  1.0
  Mn  Mn14  1  0.07992300  0.78732700  0.59824900  1.0
  Mn  Mn15  1  0.78732700  0.92007700  0.59824900  1.0
  F  F16  1  0.50000000  0.00000000  0.08489400  1.0
  F  F17  1  0.65948400  0.01496000  0.59381000  1.0
  F  F18  1  0.86803600  0.06291300  0.61263100  1.0
  F  F19  1  0.21553900  0.08176900  0.09917800  1.0
  F  F20  1  0.06291300  0.13196400  0.61263100  1.0
  F  F21  1  0.51496000  0.15948400  0.59381000  1.0
  F  F22  1  0.91823100  0.21553900  0.09917800  1.0
  F  F23  1  0.26391600  0.23608400  0.59986100  1.0
  F  F24  1  0.76391600  0.26391600  0.59986100  1.0
  F  F25  1  0.41823100  0.28446100  0.09917800  1.0
  F  F26  1  0.01496000  0.34051600  0.59381000  1.0
  F  F27  1  0.56291300  0.36803600  0.61263100  1.0
  F  F28  1  0.71553900  0.41823100  0.09917800  1.0
  F  F29  1  0.36803600  0.43708700  0.61263100  1.0
  F  F30  1  0.15948400  0.48504000  0.59381000  1.0
  F  F31  1  0.00000000  0.50000000  0.08489400  1.0
  F  F32  1  0.84051600  0.51496000  0.59381000  1.0
  F  F33  1  0.63196400  0.56291300  0.61263100  1.0
  F  F34  1  0.28446100  0.58176900  0.09917800  1.0
  F  F35  1  0.43708700  0.63196400  0.61263100  1.0
  F  F36  1  0.98504000  0.65948400  0.59381000  1.0
  F  F37  1  0.58176900  0.71553900  0.09917800  1.0
  F  F38  1  0.23608400  0.73608400  0.59986100  1.0
  F  F39  1  0.73608400  0.76391600  0.59986100  1.0
  F  F40  1  0.08176900  0.78446100  0.09917800  1.0
  F  F41  1  0.48504000  0.84051600  0.59381000  1.0
  F  F42  1  0.93708700  0.86803600  0.61263100  1.0
  F  F43  1  0.78446100  0.91823100  0.09917800  1.0
  F  F44  1  0.13196400  0.93708700  0.61263100  1.0
  F  F45  1  0.34051600  0.98504000  0.59381000  1.0
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