Mn12O5F19
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-778930 · Space group: P1 (#1)
Basic Information
Formula
Mn12O5F19
MP-ID
mp-778930
Elements
3
Sites
36
Density
4.0506
g/cm³
Volume
451.04
ų
Cell a
4.8422
Å
Cell b
5.8393
Å
Cell c
15.9560
Å
α Angle
89.52
°
β Angle
89.98
°
γ Angle
88.80
°
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 |
|---|---|---|---|
| 15.18 | 5.8378 | 1.6 | (0,1,0) |
| 23.63 | 3.7655 | 90.9 | (1,1,0) |
| 24.13 | 3.6887 | 89.3 | (1,-1,0) |
| 28.98 | 3.0812 | 96.5 | (1,1,3) |
| 29.00 | 3.0786 | 1.2 | (1,0,4) |
| 29.13 | 3.0653 | 100.0 | (1,1,-3) |
| 29.40 | 3.0385 | 93.3 | (1,-1,-3) |
| 29.54 | 3.0236 | 95.4 | (1,-1,3) |
| 30.63 | 2.9189 | 13.1 | (0,2,0) |
| 33.70 | 2.6592 | 38.3 | (0,0,6) |
| 34.94 | 2.5679 | 29.8 | (0,2,3) |
| 35.20 | 2.5499 | 28.7 | (0,2,-3) |
| 35.58 | 2.5232 | 1.2 | (1,2,0) |
| 37.14 | 2.4206 | 8.4 | (2,0,0) |
| 38.63 | 2.3308 | 20.6 | (1,0,6) |
| 38.63 | 2.3307 | 20.6 | (1,0,-6) |
| 39.42 | 2.2861 | 25.1 | (1,2,3) |
| 39.65 | 2.2733 | 15.4 | (1,2,-3) |
| 40.05 | 2.2514 | 17.7 | (1,-2,-3) |
| 40.28 | 2.2393 | 23.1 | (1,-2,3) |
| 40.46 | 2.2296 | 1.3 | (2,1,-1) |
| 41.46 | 2.1778 | 16.9 | (1,1,6) |
| 41.69 | 2.1666 | 10.0 | (1,1,-6) |
| 41.77 | 2.1625 | 12.7 | (1,-1,-6) |
Energy Properties
Formation Energy/atom
-2.65330
eV/atom
Energy/atom
-7.40500
eV/atom
Energy above Hull
0.0749
eV/atom
Uncorrected Energy
-6.5098
eV/atom
Volume/atom
12.53
ų
c/a Ratio
3.2952
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
55.0017
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.121940
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-778930
Reference Citation
The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-778930, 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 4.84215900
_cell_length_b 5.83931282
_cell_length_c 15.95600397
_cell_angle_alpha 89.52043335
_cell_angle_beta 89.98496148
_cell_angle_gamma 88.79852140
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12O5F19
_chemical_formula_sum 'Mn12 O5 F19'
_cell_volume 451.03912428
_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 0.96063000 0.81648000 0.42060900 1.0
Mn Mn1 1 0.02376400 0.18204600 0.24709800 1.0
Mn Mn2 1 0.01705200 0.83158100 0.07887300 1.0
Mn Mn3 1 0.01081300 0.83588800 0.74738900 1.0
Mn Mn4 1 0.00458600 0.15796900 0.58407000 1.0
Mn Mn5 1 0.97205100 0.16000500 0.90575500 1.0
Mn Mn6 1 0.49456600 0.64943000 0.58707500 1.0
Mn Mn7 1 0.48570300 0.65581500 0.92312300 1.0
Mn Mn8 1 0.49688300 0.65329100 0.24555300 1.0
Mn Mn9 1 0.47138500 0.35178100 0.08564300 1.0
Mn Mn10 1 0.50165900 0.35539900 0.42048000 1.0
Mn Mn11 1 0.51269400 0.34738700 0.75085900 1.0
O O12 1 0.77284100 0.12056700 0.79770700 1.0
O O13 1 0.69278000 0.60869500 0.48133400 1.0
O O14 1 0.28404400 0.60392800 0.03085600 1.0
O O15 1 0.29643500 0.39928000 0.19198200 1.0
O O16 1 0.29976700 0.60802600 0.69491800 1.0
F F17 1 0.76176600 0.88907700 0.30029200 1.0
F F18 1 0.77571000 0.87679500 0.63734200 1.0
F F19 1 0.76851200 0.88331200 0.96963000 1.0
F F20 1 0.76016100 0.12212900 0.13282100 1.0
F F21 1 0.76154500 0.10781500 0.47360200 1.0
F F22 1 0.75601900 0.62181900 0.14329100 1.0
F F23 1 0.74500600 0.39617100 0.31097900 1.0
F F24 1 0.73629600 0.38644100 0.64205100 1.0
F F25 1 0.73882300 0.60881300 0.81481700 1.0
F F26 1 0.71560800 0.37067000 0.97986100 1.0
F F27 1 0.25694700 0.61421700 0.35608700 1.0
F F28 1 0.25643000 0.39404000 0.52872800 1.0
F F29 1 0.27599900 0.38330800 0.85966300 1.0
F F30 1 0.23605500 0.90491200 0.19192800 1.0
F F31 1 0.22803300 0.88106800 0.52928700 1.0
F F32 1 0.23102300 0.11851300 0.36662900 1.0
F F33 1 0.21729300 0.10928100 0.01730400 1.0
F F34 1 0.22565800 0.88252400 0.85927900 1.0
F F35 1 0.25546200 0.11153000 0.69308900 1.0
