Mn12O5F19
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-782818 · Space group: P1 (#1)
Basic Information
Formula
Mn12O5F19
MP-ID
mp-782818
Elements
3
Sites
36
Density
4.0207
g/cm³
Volume
454.39
ų
Cell a
4.8735
Å
Cell b
5.8632
Å
Cell c
15.9048
Å
α Angle
89.26
°
β Angle
89.51
°
γ Angle
89.37
°
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 |
|---|---|---|---|
| 15.11 | 5.8624 | 1.2 | (0,1,0) |
| 19.00 | 4.6703 | 1.4 | (1,0,1) |
| 23.61 | 3.7677 | 96.4 | (1,1,0) |
| 23.87 | 3.7275 | 91.5 | (1,-1,0) |
| 28.87 | 3.0927 | 100.0 | (1,1,3) |
| 29.27 | 3.0515 | 98.7 | (1,-1,-3) |
| 29.28 | 3.0498 | 94.6 | (1,1,-3) |
| 29.31 | 3.0467 | 92.3 | (1,-1,3) |
| 30.50 | 2.9312 | 14.5 | (0,2,0) |
| 33.82 | 2.6505 | 40.0 | (0,0,6) |
| 34.78 | 2.5792 | 30.3 | (0,2,3) |
| 35.18 | 2.5513 | 27.6 | (0,2,-3) |
| 36.89 | 2.4365 | 8.2 | (2,0,0) |
| 38.53 | 2.3367 | 20.8 | (1,0,6) |
| 38.81 | 2.3201 | 20.8 | (1,0,-6) |
| 39.30 | 2.2927 | 22.4 | (1,2,3) |
| 39.77 | 2.2668 | 20.9 | (1,-2,-3) |
| 39.79 | 2.2653 | 19.9 | (1,2,-3) |
| 39.98 | 2.2552 | 22.2 | (1,-2,3) |
| 41.36 | 2.1831 | 12.9 | (1,1,6) |
| 41.78 | 2.1618 | 10.7 | (1,-1,-6) |
| 41.85 | 2.1584 | 13.2 | (1,-1,6) |
| 41.97 | 2.1529 | 15.1 | (1,1,-6) |
| 43.34 | 2.0876 | 1.3 | (2,1,3) |
Energy Properties
Formation Energy/atom
-2.65609
eV/atom
Energy/atom
-7.40779
eV/atom
Energy above Hull
0.0721
eV/atom
Uncorrected Energy
-6.5125
eV/atom
Volume/atom
12.62
ų
c/a Ratio
3.2635
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
55.0018
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.121050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.528
Element Family
Metalloid-Nonmetal
Solute Fraction
0.472
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
F-rich Multi-Component
Matrix Element
F · 0.528
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-782818
Reference Citation
The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-782818, 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 4.87351300
_cell_length_b 5.86320009
_cell_length_c 15.90478142
_cell_angle_alpha 89.25831614
_cell_angle_beta 89.50600057
_cell_angle_gamma 89.36853364
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12O5F19
_chemical_formula_sum 'Mn12 O5 F19'
_cell_volume 454.38728207
_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 0.01639000 0.82487100 0.57863300 1.0
Mn Mn1 1 0.99439400 0.14444000 0.75323100 1.0
Mn Mn2 1 0.96108200 0.83019900 0.91718500 1.0
Mn Mn3 1 0.04215500 0.82079800 0.25197500 1.0
Mn Mn4 1 0.00127700 0.14155100 0.41163800 1.0
Mn Mn5 1 0.00268900 0.16106800 0.08457700 1.0
Mn Mn6 1 0.46972900 0.66408300 0.41834500 1.0
Mn Mn7 1 0.50275600 0.66788700 0.08246600 1.0
Mn Mn8 1 0.52292800 0.68217700 0.75426600 1.0
Mn Mn9 1 0.50514200 0.35591600 0.91900000 1.0
Mn Mn10 1 0.48890000 0.35126700 0.58143900 1.0
Mn Mn11 1 0.49641300 0.35692800 0.24724400 1.0
O O12 1 0.21736000 0.86936400 0.36055300 1.0
O O13 1 0.28226900 0.61378100 0.52260800 1.0
O O14 1 0.29996000 0.61984300 0.19226700 1.0
O O15 1 0.70418900 0.62622300 0.97367100 1.0
O O16 1 0.78485700 0.89306300 0.81105900 1.0
F F17 1 0.23891400 0.89243000 0.69130100 1.0
F F18 1 0.20746000 0.87378100 0.02282700 1.0
F F19 1 0.22643000 0.11031500 0.86933400 1.0
F F20 1 0.22682300 0.11481800 0.52651100 1.0
F F21 1 0.24816700 0.11176500 0.19144000 1.0
F F22 1 0.26006600 0.61052600 0.85825400 1.0
F F23 1 0.26623200 0.38346700 0.69838800 1.0
F F24 1 0.26459100 0.37632800 0.35578800 1.0
F F25 1 0.27068000 0.39325500 0.03053900 1.0
F F26 1 0.73471100 0.38921900 0.80531900 1.0
F F27 1 0.73913600 0.60505500 0.64012600 1.0
F F28 1 0.72470800 0.39168900 0.46462900 1.0
F F29 1 0.73472200 0.39457800 0.13960200 1.0
F F30 1 0.71636400 0.62387200 0.31451900 1.0
F F31 1 0.75855900 0.89267100 0.47414100 1.0
F F32 1 0.76822400 0.10764900 0.63637700 1.0
F F33 1 0.75373500 0.11631600 0.97923100 1.0
F F34 1 0.79381000 0.87183200 0.14526300 1.0
F F35 1 0.77417800 0.11697400 0.29625200 1.0
