Mn6O7F5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-849479 · Space group: P1 (#1)
Basic Information
Formula
Mn6O7F5
MP-ID
mp-849479
Elements
3
Sites
36
Density
4.4392
g/cm³
Volume
401.45
ų
Cell a
4.6245
Å
Cell b
5.6681
Å
Cell c
15.3173
Å
α Angle
89.91
°
β Angle
89.32
°
γ Angle
89.50
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.19 | 4.6240 | 1.9 | (1,0,0) |
| 23.47 | 3.7908 | 1.4 | (0,1,-3) |
| 24.74 | 3.5982 | 100.0 | (1,1,0) |
| 24.96 | 3.5678 | 97.1 | (1,-1,0) |
| 30.24 | 2.9553 | 90.7 | (1,1,3) |
| 30.45 | 2.9359 | 90.9 | (1,-1,3) |
| 30.54 | 2.9272 | 77.7 | (1,1,-3) |
| 30.69 | 2.9131 | 84.2 | (1,-1,-3) |
| 31.57 | 2.8339 | 8.0 | (0,2,0) |
| 35.16 | 2.5527 | 35.9 | (0,0,6) |
| 36.23 | 2.4793 | 38.8 | (0,2,3) |
| 36.28 | 2.4764 | 34.4 | (0,2,-3) |
| 38.96 | 2.3120 | 10.5 | (2,0,0) |
| 40.15 | 2.2461 | 15.0 | (1,0,6) |
| 40.57 | 2.2236 | 19.2 | (1,0,-6) |
| 41.08 | 2.1972 | 16.4 | (1,2,3) |
| 41.33 | 2.1847 | 23.1 | (1,2,-3) |
| 41.39 | 2.1814 | 16.0 | (1,-2,3) |
| 41.56 | 2.1730 | 19.4 | (1,-2,-3) |
| 42.08 | 2.1473 | 1.9 | (2,1,0) |
| 43.25 | 2.0920 | 15.2 | (1,1,6) |
| 43.42 | 2.0842 | 15.1 | (1,-1,6) |
| 43.68 | 2.0721 | 13.9 | (1,1,-6) |
| 43.78 | 2.0679 | 15.4 | (1,-1,-6) |
Energy Properties
Formation Energy/atom
-2.20146
eV/atom
Energy/atom
-7.71150
eV/atom
Energy above Hull
0.0977
eV/atom
Uncorrected Energy
-6.7600
eV/atom
Volume/atom
11.15
ų
c/a Ratio
3.3122
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
46.0017
μB
Mag. Ordering
FiM
Mag. Sites
13
Magnetization/Volume
0.114590
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
0.351
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-849479
Reference Citation
The crystal structure and related material properties of Mn6O7F5 were obtained from the Materials Project database (MP-ID: mp-849479, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62448333
_cell_length_b 5.66810254
_cell_length_c 15.31724974
_cell_angle_alpha 89.91491028
_cell_angle_beta 89.31829096
_cell_angle_gamma 89.50288406
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn12 O14 F10'
_cell_volume 401.45253822
_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 0.01651200 0.16659900 0.41199400 1.0
Mn Mn1 1 0.99940600 0.84642500 0.24285400 1.0
Mn Mn2 1 0.02068900 0.16050200 0.07899800 1.0
Mn Mn3 1 0.02062600 0.16394800 0.74525100 1.0
Mn Mn4 1 0.04204500 0.85007100 0.58125200 1.0
Mn Mn5 1 0.02612700 0.85350100 0.91140500 1.0
Mn Mn6 1 0.49124400 0.35161100 0.58891000 1.0
Mn Mn7 1 0.49345500 0.34049800 0.92193500 1.0
Mn Mn8 1 0.49281400 0.34475000 0.25366600 1.0
Mn Mn9 1 0.50306700 0.63435800 0.09374200 1.0
Mn Mn10 1 0.49079000 0.63958000 0.42066400 1.0
Mn Mn11 1 0.48374700 0.63338300 0.74990500 1.0
O O12 1 0.21169400 0.10628700 0.30116100 1.0
O O13 1 0.22721100 0.11282900 0.63672300 1.0
O O14 1 0.21908300 0.11374600 0.96950300 1.0
O O15 1 0.22941000 0.88515800 0.13543300 1.0
O O16 1 0.23006500 0.89245900 0.47016700 1.0
O O17 1 0.23488700 0.88752200 0.80121200 1.0
O O18 1 0.28023500 0.39352300 0.14518200 1.0
O O19 1 0.28358200 0.40008300 0.48260400 1.0
O O20 1 0.28091900 0.60910000 0.64331000 1.0
O O21 1 0.27670100 0.40084400 0.81403100 1.0
O O22 1 0.72697400 0.38404600 0.02756600 1.0
O O23 1 0.71920300 0.61680200 0.19640000 1.0
O O24 1 0.71603600 0.38015100 0.36101000 1.0
O O25 1 0.72055000 0.38208700 0.69472200 1.0
F F26 1 0.23404000 0.60776800 0.31132800 1.0
F F27 1 0.26914600 0.61769900 0.98455900 1.0
F F28 1 0.76074000 0.62117000 0.53304500 1.0
F F29 1 0.73138500 0.62539600 0.86192100 1.0
F F30 1 0.76580200 0.11918600 0.18275800 1.0
F F31 1 0.76518900 0.12516400 0.52591800 1.0
F F32 1 0.74643800 0.87169200 0.35641800 1.0
F F33 1 0.75633200 0.86795300 0.02230500 1.0
F F34 1 0.76949200 0.12492700 0.85218800 1.0
F F35 1 0.76436100 0.86918000 0.68996000 1.0
