Mn2ZnO4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1041069 · Space group: Cm (#8)
Basic Information
Formula
Mn2ZnO4
MP-ID
mp-1041069
Elements
3
Sites
42
Density
4.9823
g/cm³
Volume
478.50
ų
Cell a
6.2274
Å
Cell b
6.2274
Å
Cell c
14.9310
Å
α Angle
84.84
°
β Angle
84.84
°
γ Angle
56.17
°
Space Group
Cm
Point Group
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 |
|---|---|---|---|
| 17.86 | 4.9676 | 6.3 | (1,1,-1) |
| 17.90 | 4.9550 | 11.3 | (1,0,1) |
| 17.92 | 4.9510 | 5.8 | (0,0,3) |
| 28.85 | 3.0948 | 63.8 | (2,1,0) |
| 28.93 | 3.0868 | 55.0 | (1,0,4) |
| 30.45 | 2.9354 | 24.4 | (1,1,-4) |
| 30.49 | 2.9319 | 28.2 | (1,-1,0) |
| 32.71 | 2.7377 | 48.3 | (2,2,1) |
| 32.77 | 2.7328 | 100.0 | (2,1,3) |
| 32.81 | 2.7294 | 52.1 | (1,1,5) |
| 35.51 | 2.5277 | 74.1 | (2,1,-3) |
| 35.56 | 2.5249 | 66.6 | (2,0,-1) |
| 35.58 | 2.5233 | 77.7 | (1,0,-5) |
| 35.59 | 2.5227 | 74.1 | (1,-1,3) |
| 36.16 | 2.4838 | 8.6 | (2,2,-2) |
| 36.26 | 2.4775 | 18.1 | (2,0,2) |
| 36.29 | 2.4755 | 7.1 | (0,0,6) |
| 38.88 | 2.3166 | 32.1 | (2,2,4) |
| 43.63 | 2.0744 | 41.6 | (2,0,-4) |
| 50.07 | 1.8218 | 6.3 | (3,3,0) |
| 50.19 | 1.8177 | 10.3 | (3,1,4) |
| 50.26 | 1.8153 | 6.3 | (1,1,8) |
| 51.67 | 1.7692 | 15.0 | (3,3,3) |
| 51.73 | 1.7671 | 32.1 | (3,2,5) |
Energy Properties
Formation Energy/atom
-1.95127
eV/atom
Energy/atom
-7.57635
eV/atom
Energy above Hull
0.0311
eV/atom
Uncorrected Energy
-6.7072
eV/atom
Volume/atom
11.39
ų
c/a Ratio
2.3977
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
48.0004
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.100310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
11.8881
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.321%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9193
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.377
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.541
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1041069
Reference Citation
The crystal structure and related material properties of Mn2ZnO4 were obtained from the Materials Project database (MP-ID: mp-1041069, 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_Mn2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22735277
_cell_length_b 6.22735277
_cell_length_c 14.93097957
_cell_angle_alpha 84.83797928
_cell_angle_beta 84.83797928
_cell_angle_gamma 56.17300559
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnO4
_chemical_formula_sum 'Mn12 Zn6 O24'
_cell_volume 478.49881620
_cell_formula_units_Z 6
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 0.17162800 0.67044600 0.83355200 1.0
Mn Mn1 1 0.66859500 0.66859500 0.83280600 1.0
Mn Mn2 1 0.50007200 0.00003100 0.50001300 1.0
Mn Mn3 1 0.67044600 0.17162800 0.83355200 1.0
Mn Mn4 1 0.83469100 0.83469100 0.66673500 1.0
Mn Mn5 1 0.00001100 0.00001100 0.50041200 1.0
Mn Mn6 1 0.82879200 0.32829700 0.16599000 1.0
Mn Mn7 1 0.00003100 0.50007200 0.50001300 1.0
Mn Mn8 1 0.32829700 0.82879200 0.16599000 1.0
Mn Mn9 1 0.16414300 0.16414300 0.33360800 1.0
Mn Mn10 1 0.33179300 0.33179300 0.16827900 1.0
Mn Mn11 1 0.83400100 0.83400100 0.04389300 1.0
Zn Zn12 1 0.16740500 0.16740500 0.95391700 1.0
Zn Zn13 1 0.50024500 0.50024500 0.62455700 1.0
Zn Zn14 1 0.50050700 0.50050700 0.99890700 1.0
Zn Zn15 1 0.83021700 0.83021700 0.29067600 1.0
Zn Zn16 1 0.16814700 0.16814700 0.70991100 1.0
Zn Zn17 1 0.49977300 0.49977300 0.37615900 1.0
O O18 1 0.34766700 0.34766700 0.90947700 1.0
O O19 1 0.49743200 0.49743200 0.75897500 1.0
O O20 1 0.35164700 0.81507600 0.90805500 1.0
O O21 1 0.81507600 0.35164700 0.90805500 1.0
O O22 1 0.53150400 0.98129900 0.75075600 1.0
O O23 1 0.67840600 0.67840600 0.57612500 1.0
O O24 1 0.98129900 0.53150400 0.75075600 1.0
O O25 1 0.83912600 0.83912600 0.90510100 1.0
O O26 1 0.68896600 0.13865600 0.58112300 1.0
O O27 1 0.82683800 0.82683800 0.42606300 1.0
O O28 1 0.98906400 0.98906400 0.75546800 1.0
O O29 1 0.13865600 0.68896600 0.58112300 1.0
O O30 1 0.86153500 0.31014800 0.41872900 1.0
O O31 1 0.00986400 0.00986400 0.24376500 1.0
O O32 1 0.31014800 0.86153500 0.41872900 1.0
O O33 1 0.17302800 0.17302800 0.57358600 1.0
O O34 1 0.16048400 0.16048400 0.09281600 1.0
O O35 1 0.01559700 0.46645200 0.24838700 1.0
O O36 1 0.32117100 0.32117100 0.42316300 1.0
O O37 1 0.46645200 0.01559700 0.24838700 1.0
O O38 1 0.19007400 0.64892600 0.09376500 1.0
O O39 1 0.50347800 0.50347800 0.24159400 1.0
O O40 1 0.64892600 0.19007400 0.09376500 1.0
O O41 1 0.65216200 0.65216200 0.09269200 1.0
