Mn6O5F7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-775188 · Space group: P1 (#1)
Basic Information
Formula
Mn6O5F7
MP-ID
mp-775188
Elements
3
Sites
36
Density
4.2494
g/cm³
Volume
424.08
ų
Cell a
4.7380
Å
Cell b
5.7556
Å
Cell c
15.5776
Å
α Angle
90.45
°
β Angle
89.35
°
γ Angle
93.25
°
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 |
|---|---|---|---|
| 15.42 | 5.7462 | 1.4 | (0,1,0) |
| 18.76 | 4.7301 | 3.4 | (1,0,0) |
| 21.88 | 4.0627 | 1.0 | (1,0,2) |
| 23.68 | 3.7578 | 100.0 | (1,-1,0) |
| 25.05 | 3.5546 | 84.3 | (1,1,0) |
| 26.19 | 3.4023 | 1.1 | (1,-1,2) |
| 29.15 | 3.0637 | 92.3 | (1,-1,3) |
| 29.53 | 3.0249 | 83.5 | (1,-1,-3) |
| 30.42 | 2.9383 | 82.2 | (1,1,3) |
| 30.53 | 2.9279 | 75.7 | (1,1,-3) |
| 31.13 | 2.8731 | 9.6 | (0,2,0) |
| 34.55 | 2.5960 | 36.8 | (0,0,6) |
| 35.60 | 2.5216 | 31.1 | (0,2,-3) |
| 35.83 | 2.5063 | 31.4 | (0,2,3) |
| 36.04 | 2.4921 | 1.6 | (1,-2,1) |
| 36.18 | 2.4826 | 2.0 | (1,-2,-1) |
| 37.65 | 2.3889 | 1.4 | (1,-2,-2) |
| 38.05 | 2.3650 | 7.6 | (2,0,0) |
| 39.41 | 2.2864 | 17.6 | (1,0,6) |
| 39.57 | 2.2777 | 15.1 | (1,-2,3) |
| 39.79 | 2.2653 | 18.7 | (1,0,-6) |
| 39.96 | 2.2561 | 19.6 | (1,-2,-3) |
| 40.77 | 2.2135 | 1.7 | (2,-1,1) |
| 41.50 | 2.1760 | 22.5 | (1,2,-3) |
Energy Properties
Formation Energy/atom
-2.41390
eV/atom
Energy/atom
-7.58690
eV/atom
Energy above Hull
0.0759
eV/atom
Uncorrected Energy
-6.6604
eV/atom
Volume/atom
11.78
ų
c/a Ratio
3.2878
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
50.0009
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.117900
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 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
44.068%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0619
smaller = more stable mixing
VEC
5.389
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
0.365
Family
F-rich Multi-Component
Matrix Element
F · 0.389
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-775188
Reference Citation
The crystal structure and related material properties of Mn6O5F7 were obtained from the Materials Project database (MP-ID: mp-775188, 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_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73795402
_cell_length_b 5.75561950
_cell_length_c 15.57763954
_cell_angle_alpha 90.44714730
_cell_angle_beta 89.34591462
_cell_angle_gamma 93.24870814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn12 O10 F14'
_cell_volume 424.07884746
_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 0.04293100 0.15509600 0.41393200 1.0
Mn Mn1 1 0.97813200 0.84590800 0.24881100 1.0
Mn Mn2 1 0.02889200 0.16543400 0.07966900 1.0
Mn Mn3 1 0.99515300 0.18874400 0.74613200 1.0
Mn Mn4 1 0.02096300 0.86314800 0.58131000 1.0
Mn Mn5 1 0.05657200 0.83642500 0.92092200 1.0
Mn Mn6 1 0.48754700 0.33677200 0.58392800 1.0
Mn Mn7 1 0.47739300 0.35504000 0.91854200 1.0
Mn Mn8 1 0.47805700 0.35077000 0.24722900 1.0
Mn Mn9 1 0.50170700 0.63839400 0.08847200 1.0
Mn Mn10 1 0.46336600 0.65646100 0.42353400 1.0
Mn Mn11 1 0.50433800 0.62368300 0.74909000 1.0
O O12 1 0.21516900 0.11512500 0.30314100 1.0
O O13 1 0.21391100 0.12121500 0.63700300 1.0
O O14 1 0.23819800 0.12085700 0.97418900 1.0
O O15 1 0.22353700 0.88572100 0.47360600 1.0
O O16 1 0.27608800 0.38152400 0.13907300 1.0
O O17 1 0.27934900 0.38725200 0.47669200 1.0
O O18 1 0.28286700 0.38683200 0.81362000 1.0
O O19 1 0.30402400 0.60863800 0.97828300 1.0
O O20 1 0.70698800 0.61407500 0.19504000 1.0
O O21 1 0.69693100 0.38357800 0.69087200 1.0
F F22 1 0.23044700 0.88462700 0.14054400 1.0
F F23 1 0.26069200 0.86855100 0.80043500 1.0
F F24 1 0.23387000 0.61452100 0.30899000 1.0
F F25 1 0.25054600 0.61528600 0.64040500 1.0
F F26 1 0.73880500 0.36917300 0.01888700 1.0
F F27 1 0.70811000 0.39597900 0.35723800 1.0
F F28 1 0.73814200 0.62134100 0.53367800 1.0
F F29 1 0.76179600 0.60679300 0.86569100 1.0
F F30 1 0.77497700 0.12015100 0.18478900 1.0
F F31 1 0.77473000 0.13028600 0.51606300 1.0
F F32 1 0.74159700 0.88773400 0.36349200 1.0
F F33 1 0.77816900 0.87978600 0.03383700 1.0
F F34 1 0.76967700 0.11252900 0.86140400 1.0
F F35 1 0.76632700 0.87255500 0.69145900 1.0
