Basic Information
Formula
Mn12O5F19
MP-ID
mp-850953
Elements
3
Sites
36
Density
4.0094
g/cm³
Volume
455.67
ų
Cell a
4.8806
Å
Cell b
5.8526
Å
Cell c
15.9597
Å
α Angle
88.65
°
β Angle
89.69
°
γ Angle
88.94
°
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 |
|---|---|---|---|
| 18.60 | 4.7711 | 1.1 | (0,1,2) |
| 18.99 | 4.6729 | 1.2 | (1,0,1) |
| 23.53 | 3.7817 | 85.8 | (1,1,0) |
| 23.96 | 3.7137 | 83.9 | (1,-1,0) |
| 28.71 | 3.1100 | 100.0 | (1,1,3) |
| 29.18 | 3.0608 | 91.7 | (1,-1,-3) |
| 29.24 | 3.0547 | 89.4 | (1,1,-3) |
| 29.49 | 3.0291 | 86.3 | (1,-1,3) |
| 30.56 | 2.9250 | 14.4 | (0,2,0) |
| 33.70 | 2.6592 | 35.9 | (0,0,6) |
| 34.65 | 2.5887 | 28.5 | (0,2,3) |
| 35.37 | 2.5380 | 24.7 | (0,2,-3) |
| 36.84 | 2.4399 | 7.9 | (2,0,0) |
| 37.68 | 2.3876 | 1.0 | (1,-2,-2) |
| 38.47 | 2.3399 | 19.8 | (1,0,6) |
| 38.64 | 2.3301 | 18.6 | (1,0,-6) |
| 39.08 | 2.3047 | 20.5 | (1,2,3) |
| 39.72 | 2.2693 | 18.7 | (1,-2,-3) |
| 39.81 | 2.2643 | 18.6 | (1,2,-3) |
| 40.28 | 2.2392 | 19.9 | (1,-2,3) |
| 41.13 | 2.1949 | 12.4 | (1,1,6) |
| 41.55 | 2.1735 | 9.4 | (1,-1,-6) |
| 41.89 | 2.1566 | 1.3 | (2,-1,-2) |
| 41.90 | 2.1561 | 12.1 | (1,1,-6) |
Energy Properties
Formation Energy/atom
-2.65476
eV/atom
Energy/atom
-7.40646
eV/atom
Energy above Hull
0.0734
eV/atom
Uncorrected Energy
-6.5112
eV/atom
Volume/atom
12.66
ų
c/a Ratio
3.2700
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
55.0006
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.120700
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.528
Element Family
Metalloid-Nonmetal
Solute Fraction
0.472
Interstitial Fraction
0.000
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
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850953
Reference Citation
The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-850953, 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 4.88063500
_cell_length_b 5.85260567
_cell_length_c 15.95973202
_cell_angle_alpha 88.65378130
_cell_angle_beta 89.69124949
_cell_angle_gamma 88.93676780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12O5F19
_chemical_formula_sum 'Mn12 O5 F19'
_cell_volume 455.67078724
_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 0.03064600 0.18847800 0.42227800 1.0
Mn Mn1 1 0.99171400 0.85025000 0.24963400 1.0
Mn Mn2 1 0.97205500 0.16347800 0.08567700 1.0
Mn Mn3 1 0.02559700 0.15101600 0.74455900 1.0
Mn Mn4 1 0.00348000 0.84766900 0.58560500 1.0
Mn Mn5 1 0.01259500 0.84847700 0.90914400 1.0
Mn Mn6 1 0.47466000 0.32501400 0.58554000 1.0
Mn Mn7 1 0.51789500 0.33558900 0.92374100 1.0
Mn Mn8 1 0.51701700 0.32065300 0.24545600 1.0
Mn Mn9 1 0.51384600 0.64749600 0.08110200 1.0
Mn Mn10 1 0.49777400 0.64468500 0.41971600 1.0
Mn Mn11 1 0.47990600 0.67389600 0.75420300 1.0
O O12 1 0.20734000 0.10625100 0.63782500 1.0
O O13 1 0.21648500 0.90229400 0.80359600 1.0
O O14 1 0.29893400 0.40215400 0.47606800 1.0
O O15 1 0.71946800 0.37416100 0.03320100 1.0
O O16 1 0.78638100 0.10688500 0.18918300 1.0
F F17 1 0.23503100 0.10348600 0.30788300 1.0
F F18 1 0.20366300 0.12720900 0.97820900 1.0
F F19 1 0.23098400 0.89219800 0.13058200 1.0
F F20 1 0.23566800 0.88604900 0.47227200 1.0
F F21 1 0.26169800 0.39477400 0.14138400 1.0
F F22 1 0.26749400 0.60963200 0.30428700 1.0
F F23 1 0.25822400 0.60490500 0.64445800 1.0
F F24 1 0.27572700 0.39018500 0.81291900 1.0
F F25 1 0.27414100 0.62199700 0.97052000 1.0
F F26 1 0.73095000 0.61618500 0.19531800 1.0
F F27 1 0.73610700 0.39323400 0.35838600 1.0
F F28 1 0.73938000 0.61493400 0.53366200 1.0
F F29 1 0.73346000 0.61576000 0.86088600 1.0
F F30 1 0.72251000 0.36990800 0.69460600 1.0
F F31 1 0.76637800 0.10971600 0.52467000 1.0
F F32 1 0.75858800 0.87794200 0.36548600 1.0
F F33 1 0.76942100 0.87706900 0.01506400 1.0
F F34 1 0.78238600 0.12662100 0.85205000 1.0
F F35 1 0.75239000 0.87975000 0.69083400 1.0
