Basic Information
Formula
Mn2AlO4
MP-ID
mp-1011710
Elements
3
Sites
14
Density
4.3609
g/cm³
Volume
152.96
ų
Cell a
6.0101
Å
Cell b
6.0101
Å
Cell c
6.0101
Å
α Angle
59.84
°
β Angle
59.84
°
γ Angle
59.84
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 18.06 | 4.9130 | 24.8 | (1,1,1) |
| 18.11 | 4.8975 | 53.8 | (1,0,0) |
| 29.73 | 3.0050 | 6.3 | (2,1,1) |
| 29.73 | 3.0050 | 3.2 | (1,1,2) |
| 29.80 | 2.9979 | 9.4 | (1,0,-1) |
| 35.00 | 2.5635 | 13.7 | (2,2,1) |
| 35.00 | 2.5635 | 27.4 | (2,1,2) |
| 35.06 | 2.5591 | 65.7 | (2,1,0) |
| 35.06 | 2.5591 | 32.8 | (1,0,2) |
| 35.10 | 2.5569 | 45.6 | (1,1,-1) |
| 36.58 | 2.4565 | 4.6 | (2,2,2) |
| 36.70 | 2.4488 | 16.2 | (2,0,0) |
| 42.60 | 2.1224 | 100.0 | (2,2,0) |
| 46.54 | 1.9513 | 8.2 | (3,2,2) |
| 46.62 | 1.9483 | 3.3 | (3,1,1) |
| 46.69 | 1.9454 | 8.5 | (2,0,-1) |
| 52.72 | 1.7363 | 1.1 | (3,2,3) |
| 52.85 | 1.7322 | 2.4 | (3,1,0) |
| 52.85 | 1.7322 | 1.2 | (1,0,3) |
| 52.90 | 1.7309 | 1.8 | (2,-1,-1) |
| 56.16 | 1.6377 | 3.4 | (3,3,3) |
| 56.25 | 1.6354 | 11.0 | (3,3,1) |
| 56.32 | 1.6337 | 6.5 | (3,2,0) |
| 56.32 | 1.6337 | 12.9 | (3,0,2) |
Energy Properties
Formation Energy/atom
-2.43174
eV/atom
Energy/atom
-8.41195
eV/atom
Energy above Hull
0.1173
eV/atom
Uncorrected Energy
-7.5428
eV/atom
Volume/atom
10.93
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
18.0000
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.117680
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.484
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1011710
Reference Citation
The crystal structure and related material properties of Mn2AlO4 were obtained from the Materials Project database (MP-ID: mp-1011710, 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_Mn2AlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01009348
_cell_length_b 6.01009348
_cell_length_c 6.01009260
_cell_angle_alpha 59.84337721
_cell_angle_beta 59.84337721
_cell_angle_gamma 59.84337877
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2AlO4
_chemical_formula_sum 'Mn4 Al2 O8'
_cell_volume 152.96151249
_cell_formula_units_Z 2
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 0.50000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Al Al4 1 0.62120500 0.62120500 0.62120500 1.0
Al Al5 1 0.37879500 0.37879500 0.37879500 1.0
O O6 1 0.74483500 0.24544800 0.74483500 1.0
O O7 1 0.25516500 0.25516500 0.75455200 1.0
O O8 1 0.75455200 0.25516500 0.25516500 1.0
O O9 1 0.25764800 0.25764800 0.25764800 1.0
O O10 1 0.74483500 0.74483500 0.24544800 1.0
O O11 1 0.25516500 0.75455200 0.25516500 1.0
O O12 1 0.24544800 0.74483500 0.74483500 1.0
O O13 1 0.74235200 0.74235200 0.74235200 1.0
