Basic Information
Formula
Mn6O7F5
MP-ID
mp-850991
Elements
3
Sites
36
Density
4.4228
g/cm³
Volume
402.95
ų
Cell a
4.6739
Å
Cell b
5.6904
Å
Cell c
15.1951
Å
α Angle
89.73
°
β Angle
89.87
°
γ Angle
85.61
°
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 |
|---|---|---|---|
| 19.04 | 4.6602 | 2.3 | (1,0,0) |
| 23.76 | 3.7444 | 100.0 | (1,1,0) |
| 25.65 | 3.4732 | 78.1 | (1,-1,0) |
| 29.60 | 3.0176 | 81.0 | (1,1,3) |
| 29.74 | 3.0043 | 76.6 | (1,1,-3) |
| 31.21 | 2.8662 | 77.0 | (1,-1,-3) |
| 31.24 | 2.8627 | 69.2 | (1,-1,3) |
| 31.54 | 2.8369 | 7.6 | (0,2,0) |
| 35.45 | 2.5325 | 30.6 | (0,0,6) |
| 36.22 | 2.4799 | 32.5 | (0,2,3) |
| 36.37 | 2.4703 | 33.2 | (0,2,-3) |
| 38.64 | 2.3301 | 8.1 | (2,0,0) |
| 40.01 | 2.2535 | 18.8 | (1,2,3) |
| 40.18 | 2.2444 | 16.3 | (1,2,-3) |
| 40.51 | 2.2270 | 15.4 | (1,0,6) |
| 40.58 | 2.2233 | 12.4 | (1,0,-6) |
| 40.72 | 2.2158 | 1.4 | (2,1,0) |
| 42.44 | 2.1301 | 13.9 | (1,-2,-3) |
| 42.53 | 2.1256 | 16.0 | (1,-2,3) |
| 43.03 | 2.1022 | 16.4 | (1,1,6) |
| 43.22 | 2.0933 | 17.4 | (1,1,-6) |
| 44.24 | 2.0476 | 7.7 | (1,-1,-6) |
| 44.29 | 2.0450 | 9.9 | (1,-1,6) |
| 44.57 | 2.0328 | 2.6 | (2,1,3) |
Energy Properties
Formation Energy/atom
-2.21793
eV/atom
Energy/atom
-7.72797
eV/atom
Energy above Hull
0.0813
eV/atom
Uncorrected Energy
-6.7765
eV/atom
Volume/atom
11.19
ų
c/a Ratio
3.2510
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
46.0062
μB
Mag. Ordering
FiM
Mag. Sites
13
Magnetization/Volume
0.114170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.389
Element Family
Metalloid-Nonmetal
Solute Fraction
0.611
Interstitial Fraction
0.000
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
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850991
Reference Citation
The crystal structure and related material properties of Mn6O7F5 were obtained from the Materials Project database (MP-ID: mp-850991, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67392700
_cell_length_b 5.69043457
_cell_length_c 15.19510311
_cell_angle_alpha 89.73003197
_cell_angle_beta 89.86500221
_cell_angle_gamma 85.61255855
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn12 O14 F10'
_cell_volume 402.94963832
_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 0.98195700 0.83109500 0.42171800 1.0
Mn Mn1 1 0.97419800 0.14641400 0.24521200 1.0
Mn Mn2 1 0.01335100 0.85071100 0.08360600 1.0
Mn Mn3 1 0.98013400 0.83153300 0.74767000 1.0
Mn Mn4 1 0.97878800 0.15802900 0.58317900 1.0
Mn Mn5 1 0.96676300 0.14416900 0.91223200 1.0
Mn Mn6 1 0.53169900 0.65760900 0.59037600 1.0
Mn Mn7 1 0.53264700 0.65841400 0.92345600 1.0
Mn Mn8 1 0.46715000 0.64819300 0.25536600 1.0
Mn Mn9 1 0.51788600 0.35117200 0.07839500 1.0
Mn Mn10 1 0.52212900 0.36000400 0.41629400 1.0
Mn Mn11 1 0.51296000 0.36898600 0.75191000 1.0
O O12 1 0.78906100 0.88891500 0.63828800 1.0
O O13 1 0.79397200 0.89120900 0.97228900 1.0
O O14 1 0.77121600 0.11522000 0.13493700 1.0
O O15 1 0.77529100 0.11288100 0.47333600 1.0
O O16 1 0.76327200 0.11184400 0.80543600 1.0
O O17 1 0.71568200 0.38611100 0.30447200 1.0
O O18 1 0.72784800 0.60827100 0.48029100 1.0
O O19 1 0.73043300 0.39169700 0.64542700 1.0
O O20 1 0.71496100 0.60349300 0.81112600 1.0
O O21 1 0.74045200 0.38452900 0.97261100 1.0
O O22 1 0.29543900 0.62276600 0.02658100 1.0
O O23 1 0.26027600 0.60404600 0.36423300 1.0
O O24 1 0.28244800 0.62172900 0.69338100 1.0
O O25 1 0.21725700 0.88509500 0.19476200 1.0
F F26 1 0.74350800 0.88649900 0.30979700 1.0
F F27 1 0.72573400 0.61950500 0.14994300 1.0
F F28 1 0.26430500 0.37843300 0.18295500 1.0
F F29 1 0.27014900 0.37717200 0.52598300 1.0
F F30 1 0.25220000 0.37027900 0.85687100 1.0
F F31 1 0.25831300 0.88675000 0.53101800 1.0
F F32 1 0.21512100 0.10810600 0.35688100 1.0
F F33 1 0.23495700 0.12633200 0.01147500 1.0
F F34 1 0.23390100 0.87513200 0.85667400 1.0
F F35 1 0.24454400 0.13765500 0.69181600 1.0
