Mn12O5F19
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-780481 · Space group: P1 (#1)
Basic Information
Formula
Mn12O5F19
MP-ID
mp-780481
Elements
3
Sites
36
Density
4.0167
g/cm³
Volume
454.84
ų
Cell a
4.8515
Å
Cell b
5.8639
Å
Cell c
15.9957
Å
α Angle
90.23
°
β Angle
90.10
°
γ Angle
91.74
°
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 |
|---|---|---|---|
| 18.73 | 4.7367 | 1.2 | (0,1,-2) |
| 23.45 | 3.7934 | 92.5 | (1,-1,0) |
| 24.17 | 3.6816 | 80.9 | (1,1,0) |
| 28.87 | 3.0926 | 100.0 | (1,-1,3) |
| 28.90 | 3.0893 | 88.3 | (1,-1,-3) |
| 29.43 | 3.0352 | 93.2 | (1,1,-3) |
| 29.54 | 3.0239 | 83.8 | (1,1,3) |
| 30.50 | 2.9306 | 13.9 | (0,2,0) |
| 33.62 | 2.6659 | 34.9 | (0,0,6) |
| 34.87 | 2.5726 | 26.5 | (0,2,-3) |
| 35.00 | 2.5638 | 29.3 | (0,2,3) |
| 37.08 | 2.4246 | 8.6 | (2,0,0) |
| 38.11 | 2.3614 | 1.3 | (1,2,2) |
| 38.50 | 2.3381 | 18.1 | (1,0,-6) |
| 38.57 | 2.3343 | 20.6 | (1,0,6) |
| 39.22 | 2.2973 | 19.3 | (1,-2,3) |
| 39.30 | 2.2928 | 18.8 | (1,-2,-3) |
| 40.10 | 2.2487 | 18.0 | (1,2,-3) |
| 40.24 | 2.2412 | 20.7 | (1,2,3) |
| 41.37 | 2.1823 | 11.8 | (1,-1,6) |
| 41.42 | 2.1800 | 17.6 | (1,-1,-6) |
| 41.75 | 2.1634 | 6.1 | (1,1,-6) |
| 41.92 | 2.1552 | 14.4 | (1,1,6) |
| 42.27 | 2.1380 | 1.2 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-2.65654
eV/atom
Energy/atom
-7.40823
eV/atom
Energy above Hull
0.0716
eV/atom
Uncorrected Energy
-6.5130
eV/atom
Volume/atom
12.63
ų
c/a Ratio
3.2971
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
55.0014
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.120930
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.528
Element Family
Metalloid-Nonmetal
Solute Fraction
0.472
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9777
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1284
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.034%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1071
smaller = more stable mixing
VEC
5.528
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8899
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
F-rich Multi-Component
Matrix Element
F · 0.528
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-780481
Reference Citation
The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-780481, 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_Mn12O5F19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85144900
_cell_length_b 5.86391710
_cell_length_c 15.99572058
_cell_angle_alpha 90.22939042
_cell_angle_beta 90.10279111
_cell_angle_gamma 91.74394597
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12O5F19
_chemical_formula_sum 'Mn12 O5 F19'
_cell_volume 454.83891618
_cell_formula_units_Z 1
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 0.99376100 0.83111500 0.59102800 1.0
Mn Mn1 1 0.01016500 0.14880600 0.75073100 1.0
Mn Mn2 1 0.99270700 0.82306200 0.92013900 1.0
Mn Mn3 1 0.01619300 0.85412400 0.24921400 1.0
Mn Mn4 1 0.02385000 0.17131000 0.41606200 1.0
Mn Mn5 1 0.01056300 0.16554500 0.08945000 1.0
Mn Mn6 1 0.50204600 0.64784500 0.41386500 1.0
Mn Mn7 1 0.50961600 0.65350100 0.07692900 1.0
Mn Mn8 1 0.48960800 0.67988800 0.73871300 1.0
Mn Mn9 1 0.52377200 0.34831800 0.91477100 1.0
Mn Mn10 1 0.50986700 0.35008100 0.58540100 1.0
Mn Mn11 1 0.47488000 0.33291300 0.25324400 1.0
O O12 1 0.20853300 0.87919900 0.69343600 1.0
O O13 1 0.21868300 0.12761100 0.19940800 1.0
O O14 1 0.28657700 0.38873300 0.35466300 1.0
O O15 1 0.71322500 0.60848900 0.97798800 1.0
O O16 1 0.70990600 0.63163300 0.63856100 1.0
F F17 1 0.23417900 0.88481300 0.36295100 1.0
F F18 1 0.23744100 0.88943700 0.02935300 1.0
F F19 1 0.23715300 0.11614000 0.86610000 1.0
F F20 1 0.23015900 0.09932700 0.53262500 1.0
F F21 1 0.27877700 0.61872900 0.85051700 1.0
F F22 1 0.26372500 0.38344900 0.69254600 1.0
F F23 1 0.25794400 0.60061800 0.52384300 1.0
F F24 1 0.27544800 0.62829200 0.18234500 1.0
F F25 1 0.26496300 0.39311100 0.02475000 1.0
F F26 1 0.73481200 0.39346600 0.80188800 1.0
F F27 1 0.73829400 0.38778000 0.47283400 1.0
F F28 1 0.70128100 0.37502800 0.14549500 1.0
F F29 1 0.73451600 0.60551700 0.29721100 1.0
F F30 1 0.75803200 0.89492400 0.81109600 1.0
F F31 1 0.78231200 0.87809100 0.47653000 1.0
F F32 1 0.76568600 0.11852300 0.64121300 1.0
F F33 1 0.77799100 0.11538800 0.97787400 1.0
F F34 1 0.77064300 0.87621200 0.13716200 1.0
F F35 1 0.76269000 0.09898400 0.31006300 1.0
