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Mn12O5F19

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850940 · Space group: P1 (#1)

Basic Information

Formula
Mn12O5F19
MP-ID
mp-850940
Elements
3
Sites
36
Density
4.0066
g/cm³
Volume
455.99
ų
Cell a
4.8806
Å
Cell b
5.8632
Å
Cell c
15.9531
Å
α Angle
89.39
°
β Angle
89.74
°
γ Angle
87.35
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
23.19 3.8351 87.4 (1,1,0)
24.29 3.6646 81.4 (1,-1,0)
28.56 3.1253 100.0 (1,1,3)
28.84 3.0959 91.8 (1,1,-3)
29.56 3.0224 87.2 (1,-1,-3)
29.66 3.0125 85.2 (1,-1,3)
30.53 2.9283 14.0 (0,2,0)
33.71 2.6587 35.2 (0,0,6)
34.82 2.5764 27.5 (0,2,3)
35.14 2.5538 25.0 (0,2,-3)
35.41 2.5351 1.1 (1,2,1)
36.71 2.4482 1.5 (1,2,2)
36.87 2.4376 8.0 (2,0,0)
38.50 2.3381 20.1 (1,0,6)
38.64 2.3303 18.6 (1,0,-6)
38.83 2.3191 16.6 (1,2,3)
39.19 2.2988 21.3 (1,2,-3)
40.28 2.2389 21.1 (1,-2,-3)
40.50 2.2274 18.3 (1,-2,3)
41.12 2.1953 11.9 (1,1,6)
41.52 2.1749 14.5 (1,1,-6)
41.91 2.1556 8.9 (1,-1,-6)
42.06 2.1484 11.1 (1,-1,6)
43.07 2.1004 1.1 (1,-2,-4)
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Energy Properties

Formation Energy/atom
-2.65447
eV/atom
Energy/atom
-7.40617
eV/atom
Energy above Hull
0.0737
eV/atom
Uncorrected Energy
-6.5109
eV/atom
Volume/atom
12.67
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
55.0034
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.120620
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

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-850940
Reference Citation

The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-850940, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Mn12O5F19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88054700
_cell_length_b   5.86318013
_cell_length_c   15.95311867
_cell_angle_alpha   89.39107149
_cell_angle_beta   89.74371261
_cell_angle_gamma   87.34892970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn12O5F19
_chemical_formula_sum   'Mn12 O5 F19'
_cell_volume   455.98892805
_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  0.04489800  0.19858400  0.42505900  1.0
  Mn  Mn1  1  0.98645300  0.85340300  0.25031400  1.0
  Mn  Mn2  1  0.97274400  0.16109600  0.08468400  1.0
  Mn  Mn3  1  0.99249700  0.16427100  0.74646600  1.0
  Mn  Mn4  1  0.99080600  0.83705900  0.58358200  1.0
  Mn  Mn5  1  0.01728000  0.83971900  0.90501700  1.0
  Mn  Mn6  1  0.50708500  0.35152400  0.58800500  1.0
  Mn  Mn7  1  0.50717600  0.33149200  0.92483500  1.0
  Mn  Mn8  1  0.51175100  0.32108000  0.24491500  1.0
  Mn  Mn9  1  0.52105000  0.64943500  0.08098900  1.0
  Mn  Mn10  1  0.49354600  0.64550700  0.41707800  1.0
  Mn  Mn11  1  0.49024400  0.65200200  0.75232700  1.0
  O  O12  1  0.22142700  0.88270500  0.80017000  1.0
  O  O13  1  0.30952500  0.40096500  0.48234700  1.0
  O  O14  1  0.71866900  0.37364300  0.03195500  1.0
  O  O15  1  0.70461100  0.38941700  0.69539900  1.0
  O  O16  1  0.78483300  0.10920400  0.18791400  1.0
  F  F17  1  0.23745000  0.10353000  0.30772500  1.0
  F  F18  1  0.22351500  0.11976300  0.63674200  1.0
  F  F19  1  0.20477300  0.12317600  0.97811400  1.0
  F  F20  1  0.23580600  0.89174100  0.13098300  1.0
  F  F21  1  0.23724000  0.89231600  0.47342300  1.0
  F  F22  1  0.26280100  0.39685000  0.13961300  1.0
  F  F23  1  0.26250900  0.60503500  0.30267300  1.0
  F  F24  1  0.26495300  0.61253800  0.64416100  1.0
  F  F25  1  0.26155500  0.38274700  0.81428700  1.0
  F  F26  1  0.27261600  0.62286400  0.97109300  1.0
  F  F27  1  0.72863300  0.61832800  0.19567000  1.0
  F  F28  1  0.74202300  0.38501300  0.35708200  1.0
  F  F29  1  0.74207600  0.60838100  0.52731900  1.0
  F  F30  1  0.72404500  0.60995700  0.85998200  1.0
  F  F31  1  0.77039800  0.12069500  0.52904900  1.0
  F  F32  1  0.75931200  0.87527500  0.36487800  1.0
  F  F33  1  0.77787700  0.86974500  0.01349400  1.0
  F  F34  1  0.76998600  0.11131800  0.85874900  1.0
  F  F35  1  0.74783400  0.88962100  0.69390600  1.0
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