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Li3Mn5OF11

High-Entropy Materials HEA

MP-ID: mp-754023 · Space group: P1 (#1)

Basic Information

Formula
Li3Mn5OF11
MP-ID
mp-754023
Elements
4
Sites
20
Density
3.5213
g/cm³
Volume
245.45
ų
Cell a
5.4130
Å
Cell b
5.7539
Å
Cell c
9.5595
Å
α Angle
86.09
°
β Angle
74.45
°
γ Angle
118.42
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.87 8.9608 38.7 (0,0,1)
18.02 4.9235 15.8 (0,1,0)
18.45 4.8092 100.0 (0,1,1)
18.73 4.7384 11.4 (1,-1,0)
18.90 4.6956 6.3 (1,0,1)
19.82 4.4804 34.5 (0,0,2)
19.85 4.4728 35.1 (1,0,0)
19.93 4.4554 49.6 (1,-1,1)
22.42 3.9650 44.5 (1,-1,-1)
22.52 3.9474 32.8 (0,1,-1)
22.78 3.9035 36.5 (1,0,2)
23.56 3.7762 10.4 (0,1,2)
25.11 3.5460 5.7 (1,0,-1)
25.37 3.5110 4.1 (1,-1,2)
29.29 3.0487 4.1 (1,-1,-2)
29.74 3.0041 6.0 (1,0,3)
29.90 2.9879 2.5 (0,1,-2)
29.91 2.9869 2.7 (0,0,3)
31.19 2.8677 72.4 (1,-2,0)
31.23 2.8638 66.1 (0,1,3)
31.35 2.8532 68.8 (1,1,1)
32.30 2.7714 4.7 (1,-2,-1)
32.61 2.7458 4.4 (1,1,2)
32.78 2.7320 39.7 (1,0,-2)
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Energy Properties

Formation Energy/atom
-2.86474
eV/atom
Energy/atom
-6.74200
eV/atom
Energy above Hull
0.0677
eV/atom
Uncorrected Energy
-6.0366
eV/atom
Volume/atom
12.27
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
25.0054
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.101880
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.550
Element Family
Metalloid-Nonmetal
Solute Fraction
0.450
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1097
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2264
J/mol·K
Ω Parameter
1.0400
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.151%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2902
smaller = more stable mixing
VEC
4.850
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.258
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8005
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754023
Reference Citation

The crystal structure and related material properties of Li3Mn5OF11 were obtained from the Materials Project database (MP-ID: mp-754023, 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_Li3Mn5OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41302985
_cell_length_b   5.75387813
_cell_length_c   9.55952172
_cell_angle_alpha   86.09320343
_cell_angle_beta   74.45432146
_cell_angle_gamma   118.42310952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn5OF11
_chemical_formula_sum   'Li3 Mn5 O1 F11'
_cell_volume   245.44893930
_cell_formula_units_Z   1
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  0.13927100  0.85051000  0.57582300  1.0
  Li  Li1  1  0.84019100  0.12801500  0.44408100  1.0
  Li  Li2  1  0.85366100  0.62094400  0.92490100  1.0
  Mn  Mn3  1  0.12208900  0.36028000  0.06915400  1.0
  Mn  Mn4  1  0.38151700  0.91704400  0.17585300  1.0
  Mn  Mn5  1  0.35379600  0.37812800  0.67034200  1.0
  Mn  Mn6  1  0.64336000  0.61150600  0.32457900  1.0
  Mn  Mn7  1  0.66076600  0.11893200  0.82959000  1.0
  O  O8  1  0.74657100  0.22822300  0.01990900  1.0
  F  F9  1  0.06484100  0.53220300  0.71145700  1.0
  F  F10  1  0.04164500  0.02075100  0.22717500  1.0
  F  F11  1  0.44912900  0.87170400  0.38180100  1.0
  F  F12  1  0.53790700  0.61575600  0.12590100  1.0
  F  F13  1  0.24547100  0.27059900  0.47008900  1.0
  F  F14  1  0.23345500  0.78050400  0.97586600  1.0
  F  F15  1  0.75611000  0.72105300  0.52399900  1.0
  F  F16  1  0.45258700  0.39473600  0.86902300  1.0
  F  F17  1  0.56315200  0.13075000  0.62768800  1.0
  F  F18  1  0.95543400  0.47925600  0.28230500  1.0
  F  F19  1  0.95904800  0.96910600  0.77046400  1.0
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