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Mn3O5F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778828 · Space group: C2/m (#12)

Basic Information

Formula
Mn3O5F
MP-ID
mp-778828
Elements
3
Sites
18
Density
4.7207
g/cm³
Volume
185.59
ų
Cell a
4.5412
Å
Cell b
4.5412
Å
Cell c
9.0041
Å
α Angle
89.65
°
β Angle
89.65
°
γ Angle
88.25
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
27.36 3.2596 98.1 (1,1,0)
28.22 3.1618 100.0 (1,-1,0)
35.77 2.5104 56.7 (1,0,3)
35.97 2.4966 51.8 (1,0,-3)
39.72 2.2695 17.5 (2,0,0)
40.69 2.2174 8.9 (1,1,3)
41.06 2.1985 8.0 (1,1,-3)
41.48 2.1768 15.3 (1,-1,3)
44.06 2.0551 4.5 (2,1,0)
44.83 2.0217 1.1 (2,0,-2)
45.18 2.0071 1.9 (2,1,1)
45.21 2.0057 5.0 (2,-1,0)
45.34 2.0000 1.5 (2,1,-1)
53.86 1.7021 29.1 (2,1,3)
54.31 1.6893 29.3 (2,1,-3)
55.00 1.6696 29.8 (2,-1,3)
55.14 1.6655 28.1 (2,-1,-3)
56.46 1.6298 16.8 (2,2,0)
58.37 1.5809 16.2 (2,-2,0)
61.83 1.5006 17.3 (0,0,6)
64.30 1.4487 9.2 (3,1,0)
65.64 1.4224 8.4 (3,-1,0)
68.63 1.3676 5.6 (1,1,6)
69.14 1.3587 5.5 (1,1,-6)
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Energy Properties

Formation Energy/atom
-1.94628
eV/atom
Energy/atom
-7.96189
eV/atom
Energy above Hull
0.0669
eV/atom
Uncorrected Energy
-6.9729
eV/atom
Volume/atom
10.31
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
19.9991
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.107760
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.029%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9477
smaller = more stable mixing
VEC
5.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.498
Family
O-rich Multi-Component
Matrix Element
O · 0.556

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-778828
Reference Citation

The crystal structure and related material properties of Mn3O5F were obtained from the Materials Project database (MP-ID: mp-778828, 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_Mn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54121602
_cell_length_b   4.54121602
_cell_length_c   9.00405169
_cell_angle_alpha   89.64699227
_cell_angle_beta   89.64699227
_cell_angle_gamma   88.25421871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3O5F
_chemical_formula_sum   'Mn6 O10 F2'
_cell_volume   185.59431669
_cell_formula_units_Z   2
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  0.99383700  0.99383700  0.84019300  1.0
  Mn  Mn1  1  0.00616300  0.00616300  0.15980700  1.0
  Mn  Mn2  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn3  1  0.52310400  0.52310400  0.66747300  1.0
  Mn  Mn4  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn5  1  0.47689600  0.47689600  0.33252700  1.0
  O  O6  1  0.80643500  0.80643500  0.00127600  1.0
  O  O7  1  0.81145800  0.81145800  0.67032800  1.0
  O  O8  1  0.69882600  0.30914900  0.83388500  1.0
  O  O9  1  0.69085100  0.30117400  0.16611500  1.0
  O  O10  1  0.69247100  0.30752900  0.50000000  1.0
  O  O11  1  0.30914900  0.69882600  0.83388500  1.0
  O  O12  1  0.30117400  0.69085100  0.16611500  1.0
  O  O13  1  0.30752900  0.69247100  0.50000000  1.0
  O  O14  1  0.19356500  0.19356500  0.99872400  1.0
  O  O15  1  0.18854200  0.18854200  0.32967200  1.0
  F  F16  1  0.78999700  0.78999700  0.32273800  1.0
  F  F17  1  0.21000300  0.21000300  0.67726200  1.0
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