Mn12O5F19
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-781597 · Space group: P1 (#1)
Basic Information
Formula
Mn12O5F19
MP-ID
mp-781597
Elements
3
Sites
36
Density
4.0386
g/cm³
Volume
452.38
ų
Cell a
4.8162
Å
Cell b
5.8680
Å
Cell c
16.0101
Å
α Angle
90.28
°
β Angle
90.25
°
γ Angle
91.07
°
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 |
|---|---|---|---|
| 16.12 | 5.4998 | 1.1 | (0,1,1) |
| 18.80 | 4.7208 | 1.2 | (0,1,2) |
| 23.68 | 3.7569 | 92.2 | (1,-1,0) |
| 24.13 | 3.6883 | 90.1 | (1,1,0) |
| 29.06 | 3.0724 | 100.0 | (1,-1,-3) |
| 29.07 | 3.0715 | 87.3 | (1,-1,3) |
| 29.07 | 3.0712 | 1.2 | (1,0,4) |
| 29.35 | 3.0435 | 88.0 | (1,1,-3) |
| 29.53 | 3.0249 | 94.3 | (1,1,3) |
| 30.47 | 2.9334 | 12.9 | (0,2,0) |
| 33.59 | 2.6683 | 37.4 | (0,0,6) |
| 34.83 | 2.5761 | 32.3 | (0,2,-3) |
| 34.98 | 2.5653 | 26.9 | (0,2,3) |
| 35.98 | 2.4962 | 1.0 | (1,-2,1) |
| 37.35 | 2.4076 | 8.7 | (2,0,0) |
| 38.50 | 2.3384 | 20.6 | (1,0,-6) |
| 38.65 | 2.3295 | 20.5 | (1,0,6) |
| 39.43 | 2.2851 | 23.7 | (1,-2,3) |
| 39.49 | 2.2817 | 16.4 | (1,-2,-3) |
| 39.93 | 2.2581 | 19.4 | (1,2,-3) |
| 40.13 | 2.2468 | 21.1 | (1,2,3) |
| 40.62 | 2.2212 | 1.1 | (2,-1,-1) |
| 41.50 | 2.1757 | 9.8 | (1,-1,-6) |
| 41.52 | 2.1751 | 18.4 | (1,-1,6) |
Energy Properties
Formation Energy/atom
-2.65430
eV/atom
Energy/atom
-7.40599
eV/atom
Energy above Hull
0.0739
eV/atom
Uncorrected Energy
-6.5107
eV/atom
Volume/atom
12.57
ų
c/a Ratio
3.3242
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
55.0008
μB
Mag. Ordering
FiM
Mag. Sites
13
Magnetization/Volume
0.121580
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
0.466
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-781597
Reference Citation
The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-781597, 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 4.81618300
_cell_length_b 5.86798111
_cell_length_c 16.01007662
_cell_angle_alpha 90.28058563
_cell_angle_beta 90.25136381
_cell_angle_gamma 91.07411814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12O5F19
_chemical_formula_sum 'Mn12 O5 F19'
_cell_volume 452.37564194
_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 0.05102700 0.81537700 0.57958900 1.0
Mn Mn1 1 0.98711200 0.17351300 0.75643200 1.0
Mn Mn2 1 0.00763900 0.86483600 0.91604100 1.0
Mn Mn3 1 0.98609200 0.83695700 0.25337000 1.0
Mn Mn4 1 0.99836500 0.15470000 0.41680100 1.0
Mn Mn5 1 0.02974900 0.16337100 0.09510900 1.0
Mn Mn6 1 0.50958600 0.64917100 0.41293400 1.0
Mn Mn7 1 0.50688100 0.65659800 0.07881500 1.0
Mn Mn8 1 0.50420400 0.64563000 0.75304400 1.0
Mn Mn9 1 0.50106700 0.32304400 0.90645500 1.0
Mn Mn10 1 0.50354900 0.35962600 0.58042000 1.0
Mn Mn11 1 0.48541600 0.34636800 0.24986300 1.0
O O12 1 0.20643900 0.12862400 0.85993500 1.0
O O13 1 0.22406000 0.11691000 0.20386800 1.0
O O14 1 0.31191300 0.60698000 0.51826500 1.0
O O15 1 0.70692700 0.37437400 0.80321200 1.0
O O16 1 0.69945700 0.61174400 0.30486700 1.0
F F17 1 0.22690400 0.89807600 0.70000900 1.0
F F18 1 0.22265900 0.87454800 0.36353800 1.0
F F19 1 0.23053200 0.88858300 0.02933300 1.0
F F20 1 0.24545600 0.10888500 0.52785400 1.0
F F21 1 0.26021000 0.62395300 0.86140300 1.0
F F22 1 0.25298100 0.40214200 0.68725800 1.0
F F23 1 0.26440500 0.38447800 0.35984200 1.0
F F24 1 0.24671200 0.60188100 0.18854400 1.0
F F25 1 0.28631400 0.37400700 0.01885000 1.0
F F26 1 0.73651900 0.60738600 0.96492900 1.0
F F27 1 0.74460100 0.62337400 0.64065300 1.0
F F28 1 0.74712400 0.39001600 0.47177200 1.0
F F29 1 0.72173400 0.38247000 0.14023300 1.0
F F30 1 0.75414900 0.88555200 0.80970700 1.0
F F31 1 0.77480700 0.88138200 0.47255000 1.0
F F32 1 0.77378500 0.13536400 0.64147200 1.0
F F33 1 0.77315100 0.11521300 0.98403900 1.0
F F34 1 0.77509300 0.88253400 0.14076600 1.0
F F35 1 0.74338600 0.11233200 0.30822600 1.0
