Mn3AlO6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1045021 · Space group: C2/m (#12)
Basic Information
Formula
Mn3AlO6
MP-ID
mp-1045021
Elements
3
Sites
40
Density
4.1904
g/cm³
Volume
456.18
ų
Cell a
5.9980
Å
Cell b
5.9980
Å
Cell c
14.7806
Å
α Angle
88.45
°
β Angle
88.45
°
γ Angle
59.13
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 5.98 | 14.7735 | 5.2 | (0,0,0,1) |
| 11.98 | 7.3867 | 2.1 | (0,0,0,2) |
| 17.86 | 4.9660 | 4.2 | (1,1,-2,1) |
| 18.01 | 4.9245 | 58.2 | (0,0,0,3) |
| 18.16 | 4.8843 | 91.7 | (1,0,-1,1) |
| 18.22 | 4.8698 | 47.4 | (1,1,-2,-1) |
| 18.34 | 4.8378 | 7.6 | (1,0,-1,-1) |
| 20.88 | 4.2541 | 2.8 | (1,0,-1,2) |
| 21.16 | 4.1988 | 1.6 | (1,1,-2,-2) |
| 24.47 | 3.6373 | 3.1 | (1,1,-2,3) |
| 25.22 | 3.5313 | 6.7 | (1,0,-1,-3) |
| 29.19 | 3.0593 | 1.2 | (1,1,-2,4) |
| 29.55 | 3.0230 | 5.1 | (1,0,-1,4) |
| 29.81 | 2.9975 | 4.5 | (2,1,-3,0) |
| 30.08 | 2.9706 | 2.4 | (1,1,-2,-4) |
| 30.20 | 2.9594 | 2.2 | (1,-1,0,0) |
| 34.42 | 2.6058 | 19.7 | (1,1,-2,5) |
| 34.61 | 2.5916 | 40.0 | (2,1,-3,3) |
| 34.75 | 2.5814 | 16.8 | (2,2,-4,1) |
| 35.26 | 2.5457 | 30.6 | (1,0,-1,-5) |
| 35.39 | 2.5366 | 33.2 | (1,-1,0,3) |
| 35.47 | 2.5305 | 35.9 | (2,1,-3,-3) |
| 35.50 | 2.5290 | 35.2 | (2,0,-2,-1) |
| 36.49 | 2.4622 | 9.0 | (0,0,0,6) |
Energy Properties
Formation Energy/atom
-2.28008
eV/atom
Energy/atom
-8.37202
eV/atom
Energy above Hull
0.0870
eV/atom
Uncorrected Energy
-7.4594
eV/atom
Volume/atom
11.40
ų
c/a Ratio
2.4643
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
47.9999
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.105220
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
1.9054
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.658%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9187
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.280
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1045021
Reference Citation
The crystal structure and related material properties of Mn3AlO6 were obtained from the Materials Project database (MP-ID: mp-1045021, 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_Mn3AlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99795722
_cell_length_b 5.99795722
_cell_length_c 14.78064290
_cell_angle_alpha 88.44642136
_cell_angle_beta 88.44642136
_cell_angle_gamma 59.12791656
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3AlO6
_chemical_formula_sum 'Mn12 Al4 O24'
_cell_volume 456.17942170
_cell_formula_units_Z 4
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 0.84046600 0.32834200 0.66454000 1.0
Mn Mn1 1 0.15953400 0.67165800 0.33546000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.33091300 0.33091300 0.66736800 1.0
Mn Mn4 1 0.66908700 0.66908700 0.33263200 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.83589000 0.83589000 0.17296100 1.0
Mn Mn8 1 0.16411000 0.16411000 0.82703900 1.0
Mn Mn9 1 0.32834200 0.84046600 0.66454000 1.0
Mn Mn10 1 0.67165800 0.15953400 0.33546000 1.0
Mn Mn11 1 0.00000000 0.50000000 0.00000000 1.0
Al Al12 1 0.16568600 0.16568600 0.44576900 1.0
Al Al13 1 0.49814000 0.49814000 0.13070200 1.0
Al Al14 1 0.83431400 0.83431400 0.55423100 1.0
Al Al15 1 0.50186000 0.50186000 0.86929800 1.0
O O16 1 0.16582100 0.16582100 0.56670900 1.0
O O17 1 0.50092600 0.50092600 0.25103800 1.0
O O18 1 0.83747100 0.83747100 0.94415200 1.0
O O19 1 0.66356100 0.17164100 0.59241100 1.0
O O20 1 0.98054600 0.54787200 0.26052000 1.0
O O21 1 0.32919300 0.83965200 0.90874000 1.0
O O22 1 0.17164100 0.66356100 0.59241100 1.0
O O23 1 0.54787200 0.98054600 0.26052000 1.0
O O24 1 0.83965200 0.32919300 0.90874000 1.0
O O25 1 0.66531300 0.66531300 0.59305600 1.0
O O26 1 0.98333800 0.98333800 0.26720400 1.0
O O27 1 0.33670800 0.33670800 0.91809000 1.0
O O28 1 0.33643900 0.82835900 0.40758900 1.0
O O29 1 0.67080700 0.16034800 0.09126000 1.0
O O30 1 0.01945400 0.45212800 0.73948000 1.0
O O31 1 0.83417900 0.83417900 0.43329100 1.0
O O32 1 0.16252900 0.16252900 0.05584800 1.0
O O33 1 0.49907400 0.49907400 0.74896200 1.0
O O34 1 0.82835900 0.33643900 0.40758900 1.0
O O35 1 0.16034800 0.67080700 0.09126000 1.0
O O36 1 0.45212800 0.01945400 0.73948000 1.0
O O37 1 0.33468700 0.33468700 0.40694400 1.0
O O38 1 0.66329200 0.66329200 0.08191000 1.0
O O39 1 0.01666200 0.01666200 0.73279600 1.0
