Mn2AlO4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1011710 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Mn2AlO4

MP-ID

mp-1011710

Elements

Sites

Density

4.3609

g/cm³

Volume

152.96

Å³

Cell a

6.0101

Cell b

6.0101

Cell c

6.0101

α Angle

59.84

β Angle

59.84

γ Angle

59.84

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

Get direct link

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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.117680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.5335

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.708%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9256

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.102

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadveum aaadxuyr

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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

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

Get direct link