Mn6O5F7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-849592 · Space group: P1 (#1)
Basic Information
Formula
Mn6O5F7
MP-ID
mp-849592
Elements
3
Sites
36
Density
4.2795
g/cm³
Volume
421.09
ų
Cell a
4.6774
Å
Cell b
5.7467
Å
Cell c
15.6734
Å
α Angle
90.03
°
β Angle
89.38
°
γ Angle
88.35
°
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 |
|---|---|---|---|
| 18.98 | 4.6752 | 1.4 | (1,0,0) |
| 23.00 | 3.8665 | 1.3 | (0,1,-3) |
| 24.20 | 3.6783 | 100.0 | (1,1,0) |
| 24.90 | 3.5759 | 92.0 | (1,-1,0) |
| 29.59 | 3.0189 | 96.1 | (1,1,3) |
| 29.82 | 2.9964 | 84.5 | (1,1,-3) |
| 30.16 | 2.9629 | 91.9 | (1,-1,3) |
| 30.42 | 2.9388 | 87.2 | (1,-1,-3) |
| 31.14 | 2.8722 | 9.8 | (0,2,0) |
| 34.33 | 2.6121 | 36.6 | (0,0,6) |
| 35.66 | 2.5178 | 32.8 | (0,2,-3) |
| 35.69 | 2.5160 | 36.5 | (0,2,3) |
| 38.51 | 2.3376 | 10.2 | (2,0,0) |
| 39.33 | 2.2908 | 17.2 | (1,0,6) |
| 39.71 | 2.2699 | 20.1 | (1,0,-6) |
| 40.18 | 2.2442 | 17.6 | (1,2,3) |
| 40.34 | 2.2356 | 24.0 | (1,2,-3) |
| 41.06 | 2.1984 | 19.7 | (1,-2,3) |
| 41.26 | 2.1879 | 19.9 | (1,-2,-3) |
| 41.27 | 2.1873 | 1.2 | (2,1,0) |
| 42.28 | 2.1377 | 17.9 | (1,1,6) |
| 42.61 | 2.1218 | 15.1 | (1,1,-6) |
| 42.69 | 2.1181 | 14.1 | (1,-1,6) |
| 43.06 | 2.1005 | 13.2 | (1,-1,-6) |
Energy Properties
Formation Energy/atom
-2.39377
eV/atom
Energy/atom
-7.56677
eV/atom
Energy above Hull
0.0961
eV/atom
Uncorrected Energy
-6.6403
eV/atom
Volume/atom
11.70
ų
c/a Ratio
3.3509
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
50.0006
μB
Mag. Ordering
FiM
Mag. Sites
14
Magnetization/Volume
0.118740
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
0.352
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-849592
Reference Citation
The crystal structure and related material properties of Mn6O5F7 were obtained from the Materials Project database (MP-ID: mp-849592, 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 4.67736060
_cell_length_b 5.74669305
_cell_length_c 15.67342346
_cell_angle_alpha 90.03078798
_cell_angle_beta 89.38467030
_cell_angle_gamma 88.34778563
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn12 O10 F14'
_cell_volume 421.09193751
_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 0.01486400 0.17633600 0.41937300 1.0
Mn Mn1 1 0.01998200 0.84501900 0.24303100 1.0
Mn Mn2 1 0.03428200 0.16678300 0.08133700 1.0
Mn Mn3 1 0.00446800 0.14975500 0.74079700 1.0
Mn Mn4 1 0.02416600 0.85712500 0.57694100 1.0
Mn Mn5 1 0.02075600 0.86059400 0.91127100 1.0
Mn Mn6 1 0.48469600 0.33932000 0.58873300 1.0
Mn Mn7 1 0.50360200 0.32689000 0.92839300 1.0
Mn Mn8 1 0.51074000 0.35230300 0.25281300 1.0
Mn Mn9 1 0.48994400 0.64081300 0.08503200 1.0
Mn Mn10 1 0.49609100 0.64126400 0.42239900 1.0
Mn Mn11 1 0.49734700 0.64723400 0.75218100 1.0
O O12 1 0.21292200 0.10677900 0.63393000 1.0
O O13 1 0.22013700 0.11660500 0.97244000 1.0
O O14 1 0.23550400 0.88693700 0.13404500 1.0
O O15 1 0.22450000 0.89102600 0.47030300 1.0
O O16 1 0.22716500 0.88734700 0.79843400 1.0
O O17 1 0.28865000 0.39431000 0.14815500 1.0
O O18 1 0.28271300 0.40104500 0.48303300 1.0
O O19 1 0.72499200 0.38184100 0.03061500 1.0
O O20 1 0.72226400 0.38782500 0.36230700 1.0
O O21 1 0.70543900 0.37284200 0.69452100 1.0
F F22 1 0.23472600 0.11582200 0.30461300 1.0
F F23 1 0.25908100 0.60894200 0.30961600 1.0
F F24 1 0.25204900 0.60762800 0.64649300 1.0
F F25 1 0.26761100 0.38504500 0.81747300 1.0
F F26 1 0.25434300 0.61317500 0.97295600 1.0
F F27 1 0.73743000 0.61790700 0.19786900 1.0
F F28 1 0.75157800 0.62137300 0.53453200 1.0
F F29 1 0.72885100 0.61509900 0.86382300 1.0
F F30 1 0.78278800 0.12699600 0.18950900 1.0
F F31 1 0.74801500 0.11988100 0.52368300 1.0
F F32 1 0.75762200 0.87885200 0.35711100 1.0
F F33 1 0.75189900 0.87161600 0.02198300 1.0
F F34 1 0.76707100 0.12007800 0.84882700 1.0
F F35 1 0.76171000 0.86759300 0.68142600 1.0
