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Mn6O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-762572 · Space group: P1 (#1)

Basic Information

Formula
Mn6O7F5
MP-ID
mp-762572
Elements
3
Sites
36
Density
4.5066
g/cm³
Volume
395.46
ų
Cell a
4.5686
Å
Cell b
5.6411
Å
Cell c
15.3462
Å
α Angle
89.96
°
β Angle
90.44
°
γ Angle
90.80
°
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
15.71 5.6406 1.3 (0,1,0)
23.48 3.7881 1.5 (0,1,-3)
24.91 3.5743 100.0 (1,-1,0)
25.26 3.5260 91.0 (1,1,0)
30.42 2.9387 81.1 (1,-1,-3)
30.60 2.9211 85.2 (1,-1,3)
30.72 2.9107 79.3 (1,1,-3)
30.88 2.8956 87.1 (1,1,3)
31.73 2.8203 7.3 (0,2,0)
35.09 2.5576 34.0 (0,0,6)
36.37 2.4704 37.3 (0,2,3)
36.39 2.4692 34.3 (0,2,-3)
37.23 2.4148 1.0 (1,-2,0)
38.66 2.3288 1.1 (0,1,-6)
39.45 2.2840 11.2 (2,0,0)
40.28 2.2390 17.3 (1,0,-6)
40.56 2.2244 14.9 (1,0,6)
41.27 2.1876 19.3 (1,-2,-3)
41.42 2.1799 15.7 (1,-2,3)
41.73 2.1645 21.9 (1,2,-3)
41.85 2.1587 14.9 (1,2,3)
43.37 2.0863 17.9 (1,-1,-6)
43.60 2.0758 13.5 (1,1,-6)
43.65 2.0737 15.6 (1,-1,6)
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Energy Properties

Formation Energy/atom
-2.21079
eV/atom
Energy/atom
-7.72083
eV/atom
Energy above Hull
0.0884
eV/atom
Uncorrected Energy
-6.7693
eV/atom
Volume/atom
10.98
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
46.0008
μB
Mag. Ordering
FiM
Mag. Sites
13
Magnetization/Volume
0.116320
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.389
Element Family
Metalloid-Nonmetal
Solute Fraction
0.611
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0893
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0565
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.472%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0204
smaller = more stable mixing
VEC
5.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9915
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.357
Family
O-rich Multi-Component
Matrix Element
O · 0.389

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-762572
Reference Citation

The crystal structure and related material properties of Mn6O7F5 were obtained from the Materials Project database (MP-ID: mp-762572, 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_Mn6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56862591
_cell_length_b   5.64113171
_cell_length_c   15.34618663
_cell_angle_alpha   89.96014782
_cell_angle_beta   90.44197078
_cell_angle_gamma   90.79676116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn6O7F5
_chemical_formula_sum   'Mn12 O14 F10'
_cell_volume   395.45523002
_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  0.03267500  0.17621100  0.40797400  1.0
  Mn  Mn1  1  0.03044300  0.83843700  0.24581300  1.0
  Mn  Mn2  1  0.99846800  0.15237400  0.07560900  1.0
  Mn  Mn3  1  0.01843200  0.16506300  0.74421200  1.0
  Mn  Mn4  1  0.99208800  0.84843300  0.58189900  1.0
  Mn  Mn5  1  0.01405400  0.84905100  0.90657000  1.0
  Mn  Mn6  1  0.50319900  0.35114500  0.58734000  1.0
  Mn  Mn7  1  0.49744900  0.34786800  0.92108300  1.0
  Mn  Mn8  1  0.50089400  0.36286100  0.25643200  1.0
  Mn  Mn9  1  0.50895500  0.65435900  0.09018100  1.0
  Mn  Mn10  1  0.51701000  0.62396400  0.42056100  1.0
  Mn  Mn11  1  0.49798900  0.63524500  0.76083200  1.0
  O  O12  1  0.24099800  0.11289500  0.30066000  1.0
  O  O13  1  0.20924700  0.11617500  0.63499300  1.0
  O  O14  1  0.21899500  0.11236800  0.96700700  1.0
  O  O15  1  0.21545900  0.88623400  0.13368500  1.0
  O  O16  1  0.23263000  0.88665400  0.80110200  1.0
  O  O17  1  0.28718800  0.59754900  0.31512200  1.0
  O  O18  1  0.28834400  0.39153600  0.47836200  1.0
  O  O19  1  0.27523300  0.39745300  0.81308300  1.0
  O  O20  1  0.71437000  0.38257400  0.03095200  1.0
  O  O21  1  0.72404600  0.61573000  0.19760600  1.0
  O  O22  1  0.72805000  0.38410300  0.35982500  1.0
  O  O23  1  0.73436200  0.61218100  0.52958000  1.0
  O  O24  1  0.72242600  0.61731800  0.86294000  1.0
  O  O25  1  0.72174800  0.39083400  0.69621100  1.0
  F  F26  1  0.25438600  0.87973500  0.46904100  1.0
  F  F27  1  0.24933500  0.38338300  0.15155500  1.0
  F  F28  1  0.25131000  0.62448600  0.65013000  1.0
  F  F29  1  0.25294100  0.61744200  0.98562200  1.0
  F  F30  1  0.74905300  0.12707000  0.19125100  1.0
  F  F31  1  0.77463400  0.10444500  0.51749100  1.0
  F  F32  1  0.78102200  0.86952600  0.36097300  1.0
  F  F33  1  0.75411800  0.88279000  0.01135400  1.0
  F  F34  1  0.77140600  0.12624300  0.84810200  1.0
  F  F35  1  0.73704400  0.87626200  0.69484800  1.0
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