Basic Information
Formula
Mn12O5F19
MP-ID
mp-849549
Elements
3
Sites
36
Density
4.0066
g/cm³
Volume
455.99
ų
Cell a
4.8913
Å
Cell b
5.8502
Å
Cell c
15.9480
Å
α Angle
89.77
°
β Angle
89.79
°
γ Angle
87.73
°
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 |
|---|---|---|---|
| 19.01 | 4.6683 | 1.2 | (1,0,-1) |
| 23.26 | 3.8249 | 92.5 | (1,1,0) |
| 24.19 | 3.6785 | 80.2 | (1,-1,0) |
| 28.68 | 3.1125 | 99.9 | (1,1,3) |
| 28.83 | 3.0970 | 100.0 | (1,1,-3) |
| 29.53 | 3.0253 | 91.7 | (1,-1,3) |
| 29.53 | 3.0245 | 88.2 | (1,-1,-3) |
| 30.59 | 2.9228 | 14.6 | (0,2,0) |
| 33.72 | 2.6580 | 36.5 | (0,0,6) |
| 34.98 | 2.5653 | 28.0 | (0,2,3) |
| 35.09 | 2.5571 | 26.3 | (0,2,-3) |
| 36.78 | 2.4437 | 8.2 | (2,0,0) |
| 38.50 | 2.3385 | 19.9 | (1,0,6) |
| 38.62 | 2.3315 | 19.4 | (1,0,-6) |
| 39.06 | 2.3063 | 21.3 | (1,2,3) |
| 39.22 | 2.2970 | 17.8 | (1,2,-3) |
| 40.30 | 2.2381 | 19.0 | (1,-2,-3) |
| 40.34 | 2.2357 | 21.3 | (1,-2,3) |
| 41.26 | 2.1881 | 17.5 | (1,1,6) |
| 41.47 | 2.1773 | 11.8 | (1,1,-6) |
| 41.93 | 2.1547 | 8.5 | (1,-1,6) |
| 41.94 | 2.1541 | 10.6 | (1,-1,-6) |
| 42.17 | 2.1428 | 1.0 | (2,-1,2) |
| 43.11 | 2.0984 | 1.6 | (1,-2,-4) |
Energy Properties
Formation Energy/atom
-2.66031
eV/atom
Energy/atom
-7.41200
eV/atom
Energy above Hull
0.0679
eV/atom
Uncorrected Energy
-6.5168
eV/atom
Volume/atom
12.67
ų
c/a Ratio
3.2605
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
55.0012
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.120620
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
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-849549
Reference Citation
The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-849549, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Mn12O5F19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89131500
_cell_length_b 5.85017570
_cell_length_c 15.94796046
_cell_angle_alpha 89.77329806
_cell_angle_beta 89.78663435
_cell_angle_gamma 87.72854279
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12O5F19
_chemical_formula_sum 'Mn12 O5 F19'
_cell_volume 455.98667277
_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 0.98544800 0.85489200 0.41835200 1.0
Mn Mn1 1 0.02052400 0.18926800 0.24229000 1.0
Mn Mn2 1 0.01229200 0.82538700 0.07965200 1.0
Mn Mn3 1 0.98533300 0.85013800 0.75237500 1.0
Mn Mn4 1 0.97255700 0.16491300 0.58192000 1.0
Mn Mn5 1 0.98669000 0.16779900 0.90972900 1.0
Mn Mn6 1 0.50484400 0.64678700 0.58588200 1.0
Mn Mn7 1 0.48857500 0.65583800 0.92279300 1.0
Mn Mn8 1 0.49316700 0.65500600 0.24978800 1.0
Mn Mn9 1 0.47123400 0.35365800 0.08612300 1.0
Mn Mn10 1 0.51007900 0.32120800 0.42123500 1.0
Mn Mn11 1 0.53062300 0.32807600 0.74582300 1.0
O O12 1 0.78282300 0.11375700 0.47896400 1.0
O O13 1 0.77909600 0.11976300 0.80129200 1.0
O O14 1 0.71580500 0.37293300 0.63990000 1.0
O O15 1 0.27970100 0.60146000 0.02837700 1.0
O O16 1 0.29202700 0.40311700 0.19165500 1.0
F F17 1 0.76425500 0.89067500 0.30197200 1.0
F F18 1 0.76734800 0.87132600 0.64229800 1.0
F F19 1 0.77202800 0.88465400 0.97016800 1.0
F F20 1 0.75626500 0.11956500 0.13271600 1.0
F F21 1 0.75159800 0.61723500 0.14331500 1.0
F F22 1 0.74062000 0.39084300 0.31018700 1.0
F F23 1 0.72862700 0.61372900 0.47125100 1.0
F F24 1 0.73197400 0.61646100 0.81488600 1.0
F F25 1 0.71808600 0.37574800 0.98067700 1.0
F F26 1 0.26444700 0.60972200 0.36530000 1.0
F F27 1 0.25964800 0.39646200 0.52702800 1.0
F F28 1 0.29450100 0.37314800 0.85293200 1.0
F F29 1 0.27143200 0.60880100 0.70276800 1.0
F F30 1 0.23276800 0.90189300 0.19192200 1.0
F F31 1 0.23026300 0.89545600 0.53347500 1.0
F F32 1 0.23668400 0.10491700 0.35878600 1.0
F F33 1 0.22263900 0.10617700 0.02089900 1.0
F F34 1 0.23033900 0.88120500 0.85860000 1.0
F F35 1 0.21566000 0.11799000 0.68466900 1.0
