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Mn5O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753608 · Space group: R3m (#160)

Basic Information

Formula
Mn5O7F
MP-ID
mp-753608
Elements
3
Sites
13
Density
4.2816
g/cm³
Volume
157.34
ų
Cell a
5.9257
Å
Cell b
5.9257
Å
Cell c
5.9257
Å
α Angle
63.13
°
β Angle
63.13
°
γ Angle
63.13
°
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
17.66 5.0232 100.0 (1,0,0)
18.80 4.7208 32.5 (1,1,1)
20.75 4.2801 25.6 (1,1,0)
28.78 3.1018 13.9 (1,0,-1)
30.23 2.9563 10.9 (2,1,1)
33.97 2.6392 15.5 (1,1,-1)
33.97 2.6392 31.0 (1,-1,1)
34.60 2.5923 87.9 (2,1,0)
35.75 2.5116 24.1 (2,0,0)
35.84 2.5056 32.7 (2,2,1)
38.13 2.3604 4.1 (2,2,2)
42.23 2.1400 88.5 (2,2,0)
45.11 2.0101 3.3 (2,0,-1)
46.53 1.9519 1.9 (2,1,-1)
46.53 1.9519 3.9 (2,-1,1)
46.60 1.9491 3.3 (3,1,1)
48.05 1.8934 7.6 (3,2,2)
48.46 1.8784 3.9 (3,2,1)
51.00 1.7908 1.1 (2,-1,-1)
51.91 1.7615 2.3 (3,1,0)
54.83 1.6744 8.0 (2,2,-1)
54.83 1.6744 15.9 (3,0,0)
55.70 1.6503 10.4 (3,2,0)
55.70 1.6503 20.8 (3,0,2)
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Energy Properties

Formation Energy/atom
-2.02123
eV/atom
Energy/atom
-8.35665
eV/atom
Energy above Hull
0.0805
eV/atom
Uncorrected Energy
-7.3097
eV/atom
Volume/atom
12.10
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
20.0002
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.127120
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.538
Element Family
Metalloid-Nonmetal
Solute Fraction
0.462
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8981
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4671
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.182%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9626
smaller = more stable mixing
VEC
5.231
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8175
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.503
Family
O-rich Multi-Component
Matrix Element
O · 0.538

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753608
Reference Citation

The crystal structure and related material properties of Mn5O7F were obtained from the Materials Project database (MP-ID: mp-753608, 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_Mn5O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92571273
_cell_length_b   5.92571273
_cell_length_c   5.92571251
_cell_angle_alpha   63.12793526
_cell_angle_beta   63.12793526
_cell_angle_gamma   63.12792830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5O7F
_chemical_formula_sum   'Mn5 O7 F1'
_cell_volume   157.33880962
_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
  Mn  Mn0  1  0.37012200  0.37012200  0.87509200  1.0
  Mn  Mn1  1  0.37815400  0.37815400  0.37815400  1.0
  Mn  Mn2  1  0.98648500  0.98648500  0.98648500  1.0
  Mn  Mn3  1  0.87509200  0.37012200  0.37012200  1.0
  Mn  Mn4  1  0.37012200  0.87509200  0.37012200  1.0
  O  O5  1  0.60464200  0.18689600  0.60464200  1.0
  O  O6  1  0.14170900  0.14170900  0.57465400  1.0
  O  O7  1  0.18689600  0.60464200  0.60464200  1.0
  O  O8  1  0.57465400  0.14170900  0.14170900  1.0
  O  O9  1  0.12578200  0.12578200  0.12578200  1.0
  O  O10  1  0.14170900  0.57465400  0.14170900  1.0
  O  O11  1  0.60464200  0.60464200  0.18689600  1.0
  F  F12  1  0.62768500  0.62768500  0.62768500  1.0
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