Mn12O5F19
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-849284 · Space group: P1 (#1)
Basic Information
Formula
Mn12O5F19
MP-ID
mp-849284
Elements
3
Sites
36
Density
4.0118
g/cm³
Volume
455.40
ų
Cell a
4.8464
Å
Cell b
5.8742
Å
Cell c
16.0011
Å
α Angle
90.28
°
β Angle
90.18
°
γ Angle
91.34
°
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 |
|---|---|---|---|
| 23.53 | 3.7811 | 86.7 | (1,-1,0) |
| 24.09 | 3.6949 | 87.0 | (1,1,0) |
| 28.94 | 3.0857 | 87.9 | (1,-1,3) |
| 28.96 | 3.0835 | 100.0 | (1,-1,-3) |
| 29.33 | 3.0452 | 85.2 | (1,1,-3) |
| 29.49 | 3.0294 | 92.3 | (1,1,3) |
| 30.44 | 2.9363 | 13.5 | (0,2,0) |
| 33.61 | 2.6668 | 35.0 | (0,0,6) |
| 34.80 | 2.5777 | 30.9 | (0,2,-3) |
| 34.96 | 2.5668 | 24.6 | (0,2,3) |
| 37.11 | 2.4225 | 8.4 | (2,0,0) |
| 37.20 | 2.4170 | 1.2 | (1,-2,-2) |
| 37.97 | 2.3696 | 1.4 | (1,2,2) |
| 38.48 | 2.3394 | 20.2 | (1,0,-6) |
| 38.59 | 2.3332 | 19.4 | (1,0,6) |
| 39.28 | 2.2939 | 22.8 | (1,-2,3) |
| 39.36 | 2.2892 | 17.2 | (1,-2,-3) |
| 39.93 | 2.2579 | 18.8 | (1,2,-3) |
| 40.12 | 2.2478 | 20.1 | (1,2,3) |
| 41.42 | 2.1801 | 16.8 | (1,-1,6) |
| 41.45 | 2.1785 | 8.1 | (1,-1,-6) |
| 41.66 | 2.1682 | 16.2 | (1,1,-6) |
| 41.89 | 2.1567 | 8.8 | (1,1,6) |
| 42.95 | 2.1056 | 1.2 | (1,2,4) |
Energy Properties
Formation Energy/atom
-2.65540
eV/atom
Energy/atom
-7.40710
eV/atom
Energy above Hull
0.0728
eV/atom
Uncorrected Energy
-6.5119
eV/atom
Volume/atom
12.65
ų
c/a Ratio
3.3017
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
55.0018
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.120780
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
0.467
Family
F-rich Multi-Component
Matrix Element
F · 0.528
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-849284
Reference Citation
The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-849284, 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 4.84640200
_cell_length_b 5.87420310
_cell_length_c 16.00113817
_cell_angle_alpha 90.28247537
_cell_angle_beta 90.17530215
_cell_angle_gamma 91.34444032
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12O5F19
_chemical_formula_sum 'Mn12 O5 F19'
_cell_volume 455.39916234
_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 0.03341400 0.80807400 0.57662800 1.0
Mn Mn1 1 0.98307200 0.14442000 0.74716200 1.0
Mn Mn2 1 0.00956100 0.83028500 0.90638400 1.0
Mn Mn3 1 0.98383300 0.83930200 0.25431600 1.0
Mn Mn4 1 0.99651700 0.16123800 0.41874600 1.0
Mn Mn5 1 0.01454000 0.15611400 0.09141900 1.0
Mn Mn6 1 0.50578800 0.64805500 0.41229900 1.0
Mn Mn7 1 0.48729200 0.66939000 0.08306000 1.0
Mn Mn8 1 0.50286900 0.67368800 0.76171000 1.0
Mn Mn9 1 0.50074700 0.35121600 0.91600100 1.0
Mn Mn10 1 0.49105100 0.36407700 0.58302700 1.0
Mn Mn11 1 0.48537300 0.34105800 0.24820100 1.0
O O12 1 0.21865300 0.11069700 0.20034400 1.0
O O13 1 0.29298900 0.62537500 0.86274400 1.0
O O14 1 0.30630900 0.60302200 0.51888600 1.0
O O15 1 0.69976100 0.61108300 0.30417300 1.0
O O16 1 0.78679000 0.87500000 0.80625400 1.0
F F17 1 0.24055600 0.89504400 0.69018800 1.0
F F18 1 0.22311300 0.87922800 0.36396000 1.0
F F19 1 0.21947700 0.88442500 0.01849600 1.0
F F20 1 0.23829500 0.12146700 0.85645500 1.0
F F21 1 0.23945500 0.11187900 0.52865600 1.0
F F22 1 0.26811000 0.40441700 0.69770200 1.0
F F23 1 0.26693100 0.38348100 0.35804900 1.0
F F24 1 0.24016400 0.60754800 0.19218300 1.0
F F25 1 0.26868800 0.38227300 0.02879100 1.0
F F26 1 0.74540300 0.60951600 0.97711100 1.0
F F27 1 0.73831400 0.37938000 0.80627400 1.0
F F28 1 0.72628700 0.62741400 0.64924700 1.0
F F29 1 0.74359500 0.39442500 0.47500100 1.0
F F30 1 0.71342000 0.38461900 0.13975100 1.0
F F31 1 0.77174700 0.87891300 0.47105100 1.0
F F32 1 0.76042300 0.13261800 0.63161000 1.0
F F33 1 0.78091300 0.11201400 0.97463200 1.0
F F34 1 0.76908800 0.88919100 0.14080400 1.0
F F35 1 0.74746400 0.11005200 0.30868300 1.0
