Mn12O5F19
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-780464 · Space group: P1 (#1)
Basic Information
Formula
Mn12O5F19
MP-ID
mp-780464
Elements
3
Sites
36
Density
3.9976
g/cm³
Volume
457.01
ų
Cell a
4.8953
Å
Cell b
5.8515
Å
Cell c
15.9680
Å
α Angle
90.53
°
β Angle
90.18
°
γ Angle
92.29
°
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 |
|---|---|---|---|
| 16.09 | 5.5069 | 1.0 | (0,1,-1) |
| 18.96 | 4.6814 | 1.2 | (1,0,-1) |
| 23.24 | 3.8276 | 92.0 | (1,-1,0) |
| 24.19 | 3.6800 | 82.0 | (1,1,0) |
| 28.68 | 3.1126 | 98.2 | (1,-1,3) |
| 28.78 | 3.1023 | 100.0 | (1,-1,-3) |
| 29.39 | 3.0391 | 87.7 | (1,1,-3) |
| 29.63 | 3.0149 | 88.3 | (1,1,3) |
| 30.58 | 2.9233 | 14.4 | (0,2,0) |
| 33.68 | 2.6612 | 36.5 | (0,0,6) |
| 34.88 | 2.5725 | 27.8 | (0,2,-3) |
| 35.16 | 2.5521 | 25.3 | (0,2,3) |
| 36.75 | 2.4457 | 8.2 | (2,0,0) |
| 37.02 | 2.4286 | 1.6 | (1,-2,-2) |
| 38.08 | 2.3629 | 1.3 | (1,2,-2) |
| 38.30 | 2.3500 | 1.6 | (1,2,2) |
| 38.45 | 2.3410 | 20.1 | (1,0,-6) |
| 38.57 | 2.3343 | 19.3 | (1,0,6) |
| 39.01 | 2.3089 | 21.2 | (1,-2,3) |
| 39.22 | 2.2973 | 16.6 | (1,-2,-3) |
| 40.15 | 2.2461 | 18.7 | (1,2,-3) |
| 40.46 | 2.2295 | 20.6 | (1,2,3) |
| 41.25 | 2.1886 | 17.1 | (1,-1,6) |
| 41.39 | 2.1814 | 11.5 | (1,-1,-6) |
Energy Properties
Formation Energy/atom
-2.65846
eV/atom
Energy/atom
-7.41015
eV/atom
Energy above Hull
0.0697
eV/atom
Uncorrected Energy
-6.5149
eV/atom
Volume/atom
12.69
ų
c/a Ratio
3.2619
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
FM
Mag. Sites
12
Magnetization/Volume
0.120350
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
0.469
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-780464
Reference Citation
The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-780464, 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 4.89529900
_cell_length_b 5.85148841
_cell_length_c 15.96797693
_cell_angle_alpha 90.53419621
_cell_angle_beta 90.17606808
_cell_angle_gamma 92.28664602
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12O5F19
_chemical_formula_sum 'Mn12 O5 F19'
_cell_volume 457.01247423
_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 0.02465000 0.80621400 0.57341200 1.0
Mn Mn1 1 0.98915800 0.14467800 0.75010700 1.0
Mn Mn2 1 0.97090500 0.83784300 0.91531700 1.0
Mn Mn3 1 0.01704000 0.85436000 0.25003500 1.0
Mn Mn4 1 0.01288100 0.17603200 0.41360000 1.0
Mn Mn5 1 0.01060500 0.16942200 0.09314000 1.0
Mn Mn6 1 0.48417300 0.63837300 0.41645600 1.0
Mn Mn7 1 0.50801600 0.66822900 0.07553400 1.0
Mn Mn8 1 0.50975100 0.68067500 0.75450200 1.0
Mn Mn9 1 0.51912300 0.35212800 0.91726900 1.0
Mn Mn10 1 0.49406200 0.34712900 0.58260700 1.0
Mn Mn11 1 0.47255400 0.34185000 0.25237200 1.0
O O12 1 0.22304700 0.12670600 0.19984800 1.0
O O13 1 0.29730500 0.59241000 0.52186000 1.0
O O14 1 0.28235700 0.39464900 0.35727800 1.0
O O15 1 0.71770700 0.62031000 0.96737500 1.0
O O16 1 0.78684300 0.89057200 0.81265000 1.0
F F17 1 0.23576100 0.89349800 0.69104100 1.0
F F18 1 0.23187500 0.88924400 0.36300800 1.0
F F19 1 0.20096200 0.87692800 0.02201100 1.0
F F20 1 0.23906300 0.10895000 0.86917600 1.0
F F21 1 0.23319200 0.10098300 0.52680500 1.0
F F22 1 0.26275600 0.60240700 0.86066200 1.0
F F23 1 0.26591900 0.38983300 0.69760500 1.0
F F24 1 0.26636000 0.62574000 0.18505400 1.0
F F25 1 0.27490600 0.38066500 0.02567700 1.0
F F26 1 0.72744200 0.38210600 0.80425000 1.0
F F27 1 0.74065400 0.61033300 0.64277100 1.0
F F28 1 0.75281600 0.38667600 0.47636400 1.0
F F29 1 0.70624100 0.38297800 0.14677200 1.0
F F30 1 0.71794100 0.61696900 0.30551300 1.0
F F31 1 0.76002000 0.87432600 0.46540000 1.0
F F32 1 0.76212700 0.11307200 0.63433700 1.0
F F33 1 0.76745300 0.12859800 0.98287800 1.0
F F34 1 0.77156100 0.88326100 0.14096100 1.0
F F35 1 0.76277600 0.11185100 0.30635400 1.0
