Mn6O5F7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-780461 · Space group: P1 (#1)
Basic Information
Formula
Mn6O5F7
MP-ID
mp-780461
Elements
3
Sites
36
Density
4.2568
g/cm³
Volume
423.33
ų
Cell a
4.7241
Å
Cell b
5.7364
Å
Cell c
15.6452
Å
α Angle
90.76
°
β Angle
90.06
°
γ Angle
86.96
°
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 |
|---|---|---|---|
| 18.81 | 4.7174 | 1.7 | (1,0,0) |
| 23.79 | 3.7401 | 100.0 | (1,1,0) |
| 25.08 | 3.5501 | 84.5 | (1,-1,0) |
| 29.26 | 3.0521 | 89.7 | (1,1,-3) |
| 29.52 | 3.0264 | 91.2 | (1,1,3) |
| 30.34 | 2.9456 | 88.2 | (1,-1,3) |
| 30.58 | 2.9237 | 83.3 | (1,-1,-3) |
| 31.23 | 2.8639 | 10.3 | (0,2,0) |
| 34.40 | 2.6073 | 35.5 | (0,0,6) |
| 35.56 | 2.5244 | 35.4 | (0,2,-3) |
| 35.98 | 2.4963 | 29.7 | (0,2,3) |
| 37.53 | 2.3963 | 1.0 | (1,2,-2) |
| 38.15 | 2.3587 | 9.3 | (2,0,0) |
| 39.48 | 2.2823 | 19.7 | (1,0,-6) |
| 39.50 | 2.2817 | 15.7 | (1,0,6) |
| 39.70 | 2.2705 | 23.4 | (1,2,-3) |
| 40.08 | 2.2497 | 15.2 | (1,2,3) |
| 41.35 | 2.1835 | 17.3 | (1,-2,3) |
| 41.71 | 2.1655 | 19.7 | (1,-2,-3) |
| 42.07 | 2.1479 | 18.3 | (1,1,-6) |
| 42.44 | 2.1300 | 15.1 | (1,1,6) |
| 42.87 | 2.1095 | 10.7 | (1,-1,6) |
| 43.22 | 2.0935 | 11.4 | (1,-1,-6) |
| 44.20 | 2.0489 | 2.5 | (2,1,-3) |
Energy Properties
Formation Energy/atom
-2.39819
eV/atom
Energy/atom
-7.57119
eV/atom
Energy above Hull
0.0917
eV/atom
Uncorrected Energy
-6.6447
eV/atom
Volume/atom
11.76
ų
c/a Ratio
3.3118
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
50.0020
μB
Mag. Ordering
FiM
Mag. Sites
13
Magnetization/Volume
0.118110
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
0.355
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-780461
Reference Citation
The crystal structure and related material properties of Mn6O5F7 were obtained from the Materials Project database (MP-ID: mp-780461, 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 4.72404604
_cell_length_b 5.73637296
_cell_length_c 15.64523446
_cell_angle_alpha 90.76267728
_cell_angle_beta 90.05802269
_cell_angle_gamma 86.95766173
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn12 O10 F14'
_cell_volume 423.33341367
_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 0.02681600 0.16500900 0.41737500 1.0
Mn Mn1 1 0.03753900 0.83110100 0.24561900 1.0
Mn Mn2 1 0.00182900 0.14756400 0.07745800 1.0
Mn Mn3 1 0.01721000 0.17958800 0.75249800 1.0
Mn Mn4 1 0.00614400 0.83732800 0.57599200 1.0
Mn Mn5 1 0.01893800 0.85812300 0.90997000 1.0
Mn Mn6 1 0.49898400 0.34804000 0.58676600 1.0
Mn Mn7 1 0.47513500 0.32941000 0.92180500 1.0
Mn Mn8 1 0.52206000 0.35737500 0.26028800 1.0
Mn Mn9 1 0.49466200 0.64811600 0.08190700 1.0
Mn Mn10 1 0.47553800 0.63842700 0.41568500 1.0
Mn Mn11 1 0.49492600 0.64286100 0.75681100 1.0
O O12 1 0.20837700 0.10406200 0.96911100 1.0
O O13 1 0.23027900 0.88257400 0.13149300 1.0
O O14 1 0.23008900 0.88535300 0.46709800 1.0
O O15 1 0.22529700 0.89212000 0.80497200 1.0
O O16 1 0.29099900 0.60742500 0.30872900 1.0
O O17 1 0.27672500 0.38954700 0.47901300 1.0
O O18 1 0.28070900 0.40130500 0.81606900 1.0
O O19 1 0.70114800 0.36983300 0.02848600 1.0
O O20 1 0.74005500 0.39383900 0.36414300 1.0
O O21 1 0.71921900 0.38675000 0.69515800 1.0
F F22 1 0.24498200 0.11081200 0.30210000 1.0
F F23 1 0.22629400 0.11191600 0.63786100 1.0
F F24 1 0.27351500 0.38587400 0.15238700 1.0
F F25 1 0.25337000 0.60512800 0.64302500 1.0
F F26 1 0.24668000 0.60366400 0.97958400 1.0
F F27 1 0.73835800 0.62359900 0.18672500 1.0
F F28 1 0.71158200 0.62427600 0.52409700 1.0
F F29 1 0.75332600 0.62680700 0.86770300 1.0
F F30 1 0.77931300 0.12817400 0.19307300 1.0
F F31 1 0.76351700 0.12141400 0.52772600 1.0
F F32 1 0.77786200 0.89253600 0.35588400 1.0
F F33 1 0.76045500 0.87065500 0.01473500 1.0
F F34 1 0.74664500 0.12572200 0.85641300 1.0
F F35 1 0.75142700 0.87367600 0.69223600 1.0
