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Mn5O3F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754132 · Space group: R3m (#160)

Basic Information

Formula
Mn5O3F5
MP-ID
mp-754132
Elements
3
Sites
26
Density
3.7458
g/cm³
Volume
370.33
ų
Cell a
6.4316
Å
Cell b
6.4313
Å
Cell c
10.9856
Å
α Angle
89.98
°
β Angle
106.99
°
γ Angle
59.98
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.91 5.2418 47.0 (0,1,1)
16.92 5.2416 47.0 (1,0,0)
16.92 5.2415 46.7 (1,1,-1)
17.15 5.1699 100.0 (0,0,2)
19.62 4.5254 11.7 (1,1,1)
19.63 4.5230 11.7 (1,0,-2)
19.63 4.5224 11.7 (0,1,-1)
27.74 3.2158 6.9 (2,1,-1)
27.74 3.2157 6.9 (1,2,0)
27.75 3.2148 6.9 (1,-1,-1)
28.04 3.1827 4.3 (0,1,3)
28.04 3.1824 4.3 (1,0,2)
28.05 3.1815 4.3 (1,1,-3)
32.66 2.7416 25.7 (2,2,0)
32.68 2.7405 25.6 (2,0,-2)
32.68 2.7403 25.6 (0,2,0)
32.79 2.7313 22.2 (1,2,2)
32.79 2.7312 22.2 (2,1,1)
32.80 2.7302 22.1 (1,-1,-3)
32.80 2.7301 22.1 (2,1,-3)
32.81 2.7299 22.1 (1,-1,1)
32.81 2.7299 22.1 (1,2,-2)
33.05 2.7108 20.0 (1,1,3)
33.06 2.7097 19.9 (1,0,-4)
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Energy Properties

Formation Energy/atom
-2.46718
eV/atom
Energy/atom
-7.86925
eV/atom
Energy above Hull
0.1090
eV/atom
Uncorrected Energy
-6.8915
eV/atom
Volume/atom
14.24
ų
c/a Ratio
1.7081

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.385
Element Family
3d-TM
Solute Fraction
0.615
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0734
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9242
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.746%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1029
smaller = more stable mixing
VEC
5.538
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9770
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Mn-rich Multi-Component
Matrix Element
Mn · 0.385

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754132
Reference Citation

The crystal structure and related material properties of Mn5O3F5 were obtained from the Materials Project database (MP-ID: mp-754132, 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_Mn5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43160615
_cell_length_b   6.43133912
_cell_length_c   10.98555063
_cell_angle_alpha   89.97620811
_cell_angle_beta   106.99366895
_cell_angle_gamma   59.98141604
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5O3F5
_chemical_formula_sum   'Mn10 O6 F10'
_cell_volume   370.32661903
_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
  Mn  Mn0  1  0.97970600  0.51022000  0.46951100  1.0
  Mn  Mn1  1  0.97984600  0.01014800  0.96970300  1.0
  Mn  Mn2  1  0.88580300  0.05706700  0.32404200  1.0
  Mn  Mn3  1  0.38122800  0.05706800  0.32416500  1.0
  Mn  Mn4  1  0.38109900  0.56176300  0.32405500  1.0
  Mn  Mn5  1  0.36984700  0.81496300  0.55491900  1.0
  Mn  Mn6  1  0.37131300  0.31430900  0.05702400  1.0
  Mn  Mn7  1  0.88554000  0.55722300  0.82335500  1.0
  Mn  Mn8  1  0.38056900  0.55724100  0.82331700  1.0
  Mn  Mn9  1  0.38056900  0.06222300  0.82337500  1.0
  O  O10  1  0.13003800  0.70467900  0.42543900  1.0
  O  O11  1  0.13083700  0.20847800  0.92240700  1.0
  O  O12  1  0.59059600  0.70510400  0.42532900  1.0
  O  O13  1  0.58288800  0.20887200  0.92228600  1.0
  O  O14  1  0.13036800  0.16530000  0.42529600  1.0
  O  O15  1  0.13112900  0.66059300  0.92225400  1.0
  F  F16  1  0.12467500  0.93765100  0.18697000  1.0
  F  F17  1  0.12199300  0.43896200  0.68283900  1.0
  F  F18  1  0.61771200  0.69119800  0.92640900  1.0
  F  F19  1  0.61740600  0.19134600  0.42596500  1.0
  F  F20  1  0.61099600  0.48297400  0.70551800  1.0
  F  F21  1  0.61237700  0.98025000  0.20568200  1.0
  F  F22  1  0.18846900  0.90552900  0.70552600  1.0
  F  F23  1  0.18593700  0.40670100  0.20565300  1.0
  F  F24  1  0.61111900  0.90571200  0.70541700  1.0
  F  F25  1  0.61261700  0.40708600  0.20555600  1.0
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