Mn2OF2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-799543 · Space group: P1 (#1)
Basic Information
Formula
Mn2OF2
MP-ID
mp-799543
Elements
3
Sites
40
Density
4.0139
g/cm³
Volume
542.35
ų
Cell a
8.9095
Å
Cell b
8.8353
Å
Cell c
8.9225
Å
α Angle
109.41
°
β Angle
109.55
°
γ Angle
109.19
°
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 |
|---|---|---|---|
| 12.13 | 7.2954 | 1.2 | (0,0,1) |
| 12.13 | 7.2946 | 27.3 | (1,0,0) |
| 12.15 | 7.2835 | 6.2 | (1,0,-1) |
| 12.21 | 7.2466 | 2.4 | (0,1,-1) |
| 12.23 | 7.2400 | 11.3 | (0,1,0) |
| 17.25 | 5.1398 | 22.7 | (1,1,-1) |
| 17.29 | 5.1297 | 1.3 | (1,-1,-1) |
| 21.12 | 4.2076 | 10.7 | (1,0,-2) |
| 21.12 | 4.2071 | 6.9 | (2,0,-1) |
| 21.13 | 4.2039 | 13.7 | (0,1,-2) |
| 21.14 | 4.2026 | 29.8 | (1,1,0) |
| 21.19 | 4.1922 | 12.5 | (2,-1,-1) |
| 21.30 | 4.1720 | 9.1 | (0,2,-1) |
| 21.30 | 4.1711 | 3.5 | (1,-2,1) |
| 24.41 | 3.6473 | 3.2 | (2,0,0) |
| 24.44 | 3.6417 | 8.8 | (2,0,-2) |
| 24.57 | 3.6233 | 2.8 | (0,2,-2) |
| 27.37 | 3.2585 | 2.7 | (2,-1,1) |
| 27.38 | 3.2573 | 1.5 | (2,1,-1) |
| 27.39 | 3.2559 | 17.0 | (2,1,-2) |
| 27.44 | 3.2508 | 1.0 | (2,-1,-2) |
| 27.48 | 3.2457 | 9.3 | (1,-2,2) |
| 27.49 | 3.2444 | 22.2 | (1,2,-2) |
| 27.49 | 3.2442 | 7.1 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-0.72671
eV/atom
Energy/atom
-6.14694
eV/atom
Energy above Hull
1.8662
eV/atom
Uncorrected Energy
-5.1575
eV/atom
Volume/atom
13.56
ų
c/a Ratio
1.0015
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
74.1123
μB
Mag. Ordering
FiM
Mag. Sites
17
Magnetization/Volume
0.136650
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.808%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1198
smaller = more stable mixing
VEC
5.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.353
Family
Mn-rich Multi-Component
Matrix Element
Mn · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-799543
Reference Citation
The crystal structure and related material properties of Mn2OF2 were obtained from the Materials Project database (MP-ID: mp-799543, 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_Mn2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90951400
_cell_length_b 8.83524541
_cell_length_c 8.92245245
_cell_angle_alpha 109.41352108
_cell_angle_beta 109.55191219
_cell_angle_gamma 109.19499049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2OF2
_chemical_formula_sum 'Mn16 O8 F16'
_cell_volume 542.35254277
_cell_formula_units_Z 8
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 0.71954200 0.18206700 0.04542200 1.0
Mn Mn1 1 0.96045900 0.95557300 0.03874800 1.0
Mn Mn2 1 0.53544500 0.02893500 0.49133400 1.0
Mn Mn3 1 0.49041700 0.51747900 0.99676800 1.0
Mn Mn4 1 0.99553700 0.75055900 0.26353100 1.0
Mn Mn5 1 0.45810400 0.70574400 0.75008500 1.0
Mn Mn6 1 0.36094300 0.08734800 0.68873400 1.0
Mn Mn7 1 0.28846400 0.49768100 0.23165900 1.0
Mn Mn8 1 0.26502400 0.21699400 0.50255600 1.0
Mn Mn9 1 0.76977700 0.80183100 0.47418100 1.0
Mn Mn10 1 0.64928400 0.42871400 0.80793500 1.0
Mn Mn11 1 0.68577200 0.98028400 0.26915500 1.0
Mn Mn12 1 0.01240700 0.55116600 0.48245700 1.0
Mn Mn13 1 0.52911000 0.28066000 0.24830500 1.0
Mn Mn14 1 0.93933800 0.19110400 0.76473000 1.0
Mn Mn15 1 0.28329300 0.81375600 0.97893600 1.0
O O16 1 0.78736600 0.04196100 0.47854400 1.0
O O17 1 0.19589600 0.95171700 0.04377100 1.0
O O18 1 0.46218400 0.00847500 0.26851400 1.0
O O19 1 0.55883600 0.29612400 0.46396100 1.0
O O20 1 0.99504000 0.22098800 0.02363600 1.0
O O21 1 0.77169700 0.55423700 0.49173300 1.0
O O22 1 0.45416300 0.72724900 0.00898300 1.0
O O23 1 0.48725100 0.48535600 0.26673500 1.0
F F24 1 0.23575400 0.69697900 0.26137100 1.0
F F25 1 0.30055500 0.24199700 0.22790400 1.0
F F26 1 0.00077000 0.05705500 0.21913800 1.0
F F27 1 0.16876500 0.69362800 0.77932400 1.0
F F28 1 0.51128800 0.47885900 0.73313400 1.0
F F29 1 0.56543800 0.30368500 0.99057300 1.0
F F30 1 0.22538100 0.44926500 0.50158900 1.0
F F31 1 0.81441900 0.30630400 0.23268900 1.0
F F32 1 0.99391200 0.95864100 0.77769900 1.0
F F33 1 0.04722600 0.80228800 0.95445500 1.0
F F34 1 0.40358800 0.67297200 0.54375600 1.0
F F35 1 0.71607500 0.75616500 0.75541200 1.0
F F36 1 0.55310500 0.00320200 0.73099800 1.0
F F37 1 0.84477200 0.09106700 0.94005700 1.0
F F38 1 0.16025400 0.87279400 0.55726300 1.0
F F39 1 0.80334900 0.33909700 0.71422300 1.0
