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Mn5OF11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-883909 · Space group: P1 (#1)

Basic Information

Formula
Mn5OF11
MP-ID
mp-883909
Elements
3
Sites
17
Density
3.5003
g/cm³
Volume
237.05
ų
Cell a
5.2633
Å
Cell b
5.7099
Å
Cell c
9.2345
Å
α Angle
106.76
°
β Angle
88.63
°
γ Angle
116.04
°
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
10.08 8.7791 15.2 (0,0,1)
17.86 4.9662 13.9 (0,1,-1)
18.18 4.8785 100.0 (0,1,0)
18.90 4.6950 4.8 (1,0,0)
19.44 4.5662 17.3 (1,-1,0)
20.23 4.3896 7.3 (0,0,2)
20.31 4.3734 54.2 (1,-1,1)
20.36 4.3623 6.9 (1,0,-1)
22.52 3.9488 60.4 (1,0,1)
22.67 3.9215 1.1 (0,1,-2)
23.44 3.7950 2.8 (0,1,1)
23.47 3.7907 6.4 (1,-1,-1)
26.08 3.4163 7.1 (1,0,-2)
29.47 3.0311 5.4 (1,0,2)
30.37 2.9430 7.8 (0,1,-3)
30.60 2.9214 4.2 (1,-1,-2)
30.92 2.8923 11.3 (1,1,-1)
31.35 2.8536 2.5 (0,1,2)
31.56 2.8345 12.2 (1,-2,1)
31.87 2.8083 3.6 (1,1,0)
33.38 2.6844 4.4 (1,-1,3)
33.57 2.6698 11.1 (1,-2,2)
34.11 2.6282 12.7 (1,0,-3)
35.00 2.5637 6.7 (0,2,-1)
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Energy Properties

Formation Energy/atom
0.01803
eV/atom
Energy/atom
-4.20659
eV/atom
Energy above Hull
2.7884
eV/atom
Uncorrected Energy
-3.3766
eV/atom
Volume/atom
13.94
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
19.9613
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.084210
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.647
Element Family
Metalloid-Nonmetal
Solute Fraction
0.353
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8083
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7200
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.494%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0939
smaller = more stable mixing
VEC
5.529
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7357
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.425
Family
F-rich Multi-Component
Matrix Element
F · 0.647

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-883909
Reference Citation

The crystal structure and related material properties of Mn5OF11 were obtained from the Materials Project database (MP-ID: mp-883909, 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_Mn5OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26325400
_cell_length_b   5.70992608
_cell_length_c   9.23451646
_cell_angle_alpha   106.75884109
_cell_angle_beta   88.62812931
_cell_angle_gamma   116.04404203
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5OF11
_chemical_formula_sum   'Mn5 O1 F11'
_cell_volume   237.04609750
_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  0.23933300  0.60931500  0.41570200  1.0
  Mn  Mn1  1  0.46421600  0.56597600  0.17215800  1.0
  Mn  Mn2  1  0.67100500  0.62113400  0.89143300  1.0
  Mn  Mn3  1  0.97007100  0.66592100  0.63570900  1.0
  Mn  Mn4  1  0.98083800  0.98542800  0.00151700  1.0
  O  O5  1  0.59712300  0.76019700  0.99000000  1.0
  F  F6  1  0.97271300  0.13540300  0.79689300  1.0
  F  F7  1  0.04740600  0.73188000  0.46807300  1.0
  F  F8  1  0.56739100  0.52251900  0.59083000  1.0
  F  F9  1  0.46054400  0.08202700  0.28858900  1.0
  F  F10  1  0.37175900  0.75359000  0.71140900  1.0
  F  F11  1  0.39329800  0.12057100  0.02961800  1.0
  F  F12  1  0.38529300  0.49419900  0.33801700  1.0
  F  F13  1  0.04611100  0.54176800  0.07751600  1.0
  F  F14  1  0.91112400  0.78702300  0.20136100  1.0
  F  F15  1  0.98704500  0.15320500  0.52449600  1.0
  F  F16  1  0.89841100  0.47174400  0.85368800  1.0
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