Basic Information
Formula
Mn5OF11
MP-ID
mp-883909
Elements
3
Sites
17
Density
3.5003
g/cm³
Volume
237.05
ų
Cell a
5.2633
Å
Cell b
5.7099
Å
Cell c
9.2345
Å
α Angle
106.76
°
β Angle
88.63
°
γ Angle
116.04
°
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 |
|---|---|---|---|
| 10.08 | 8.7791 | 15.2 | (0,0,1) |
| 17.86 | 4.9662 | 13.9 | (0,1,-1) |
| 18.18 | 4.8785 | 100.0 | (0,1,0) |
| 18.90 | 4.6950 | 4.8 | (1,0,0) |
| 19.44 | 4.5662 | 17.3 | (1,-1,0) |
| 20.23 | 4.3896 | 7.3 | (0,0,2) |
| 20.31 | 4.3734 | 54.2 | (1,-1,1) |
| 20.36 | 4.3623 | 6.9 | (1,0,-1) |
| 22.52 | 3.9488 | 60.4 | (1,0,1) |
| 22.67 | 3.9215 | 1.1 | (0,1,-2) |
| 23.44 | 3.7950 | 2.8 | (0,1,1) |
| 23.47 | 3.7907 | 6.4 | (1,-1,-1) |
| 26.08 | 3.4163 | 7.1 | (1,0,-2) |
| 29.47 | 3.0311 | 5.4 | (1,0,2) |
| 30.37 | 2.9430 | 7.8 | (0,1,-3) |
| 30.60 | 2.9214 | 4.2 | (1,-1,-2) |
| 30.92 | 2.8923 | 11.3 | (1,1,-1) |
| 31.35 | 2.8536 | 2.5 | (0,1,2) |
| 31.56 | 2.8345 | 12.2 | (1,-2,1) |
| 31.87 | 2.8083 | 3.6 | (1,1,0) |
| 33.38 | 2.6844 | 4.4 | (1,-1,3) |
| 33.57 | 2.6698 | 11.1 | (1,-2,2) |
| 34.11 | 2.6282 | 12.7 | (1,0,-3) |
| 35.00 | 2.5637 | 6.7 | (0,2,-1) |
Energy Properties
Formation Energy/atom
0.01803
eV/atom
Energy/atom
-4.20659
eV/atom
Energy above Hull
2.7884
eV/atom
Uncorrected Energy
-3.3766
eV/atom
Volume/atom
13.94
ų
c/a Ratio
1.7545
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
19.9613
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.084210
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.647
Element Family
Metalloid-Nonmetal
Solute Fraction
0.353
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8083
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7200
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.494%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0939
smaller = more stable mixing
VEC
5.529
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7357
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-883909
Reference Citation
The crystal structure and related material properties of Mn5OF11 were obtained from the Materials Project database (MP-ID: mp-883909, 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_Mn5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26325400
_cell_length_b 5.70992608
_cell_length_c 9.23451646
_cell_angle_alpha 106.75884109
_cell_angle_beta 88.62812931
_cell_angle_gamma 116.04404203
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5OF11
_chemical_formula_sum 'Mn5 O1 F11'
_cell_volume 237.04609750
_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 0.23933300 0.60931500 0.41570200 1.0
Mn Mn1 1 0.46421600 0.56597600 0.17215800 1.0
Mn Mn2 1 0.67100500 0.62113400 0.89143300 1.0
Mn Mn3 1 0.97007100 0.66592100 0.63570900 1.0
Mn Mn4 1 0.98083800 0.98542800 0.00151700 1.0
O O5 1 0.59712300 0.76019700 0.99000000 1.0
F F6 1 0.97271300 0.13540300 0.79689300 1.0
F F7 1 0.04740600 0.73188000 0.46807300 1.0
F F8 1 0.56739100 0.52251900 0.59083000 1.0
F F9 1 0.46054400 0.08202700 0.28858900 1.0
F F10 1 0.37175900 0.75359000 0.71140900 1.0
F F11 1 0.39329800 0.12057100 0.02961800 1.0
F F12 1 0.38529300 0.49419900 0.33801700 1.0
F F13 1 0.04611100 0.54176800 0.07751600 1.0
F F14 1 0.91112400 0.78702300 0.20136100 1.0
F F15 1 0.98704500 0.15320500 0.52449600 1.0
F F16 1 0.89841100 0.47174400 0.85368800 1.0
