Mn2ZnO4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1041340 · Space group: P1 (#1)
Basic Information
Formula
Mn2ZnO4
MP-ID
mp-1041340
Elements
3
Sites
42
Density
4.9774
g/cm³
Volume
478.97
ų
Cell a
5.9132
Å
Cell b
6.1966
Å
Cell c
14.9080
Å
α Angle
93.92
°
β Angle
89.80
°
γ Angle
118.43
°
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 |
|---|---|---|---|
| 16.31 | 5.4334 | 2.2 | (0,1,0) |
| 17.80 | 4.9826 | 21.0 | (0,1,1) |
| 17.88 | 4.9620 | 14.0 | (1,-1,1) |
| 17.89 | 4.9573 | 16.8 | (1,0,-1) |
| 17.90 | 4.9550 | 16.9 | (0,0,3) |
| 19.49 | 4.5541 | 3.3 | (0,1,-2) |
| 21.18 | 4.1943 | 2.0 | (1,0,2) |
| 21.26 | 4.1791 | 1.6 | (1,-1,-2) |
| 28.89 | 3.0907 | 65.7 | (1,1,0) |
| 28.92 | 3.0869 | 64.8 | (1,-2,0) |
| 28.99 | 3.0797 | 47.9 | (1,-1,4) |
| 29.07 | 3.0715 | 48.2 | (1,0,-4) |
| 30.15 | 2.9643 | 44.0 | (0,1,4) |
| 30.23 | 2.9566 | 59.0 | (2,-1,0) |
| 32.97 | 2.7167 | 1.0 | (0,2,0) |
| 33.07 | 2.7091 | 90.4 | (0,2,-1) |
| 33.16 | 2.7020 | 95.9 | (1,-2,3) |
| 33.18 | 2.6998 | 98.2 | (1,1,-3) |
| 33.24 | 2.6957 | 100.0 | (0,1,-5) |
| 35.18 | 2.5513 | 77.6 | (1,1,3) |
| 35.26 | 2.5454 | 64.6 | (2,0,1) |
| 35.26 | 2.5451 | 79.6 | (1,-2,-3) |
| 35.27 | 2.5445 | 85.6 | (1,0,5) |
| 35.29 | 2.5430 | 80.8 | (2,-1,3) |
Energy Properties
Formation Energy/atom
-1.93417
eV/atom
Energy/atom
-7.55926
eV/atom
Energy above Hull
0.0482
eV/atom
Uncorrected Energy
-6.6901
eV/atom
Volume/atom
11.40
ų
c/a Ratio
2.5211
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
48.0007
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.100220
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
0.530
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-1041340
Reference Citation
The crystal structure and related material properties of Mn2ZnO4 were obtained from the Materials Project database (MP-ID: mp-1041340, 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 5.91320100
_cell_length_b 6.19658571
_cell_length_c 14.90796886
_cell_angle_alpha 93.92440199
_cell_angle_beta 89.79919875
_cell_angle_gamma 118.43324043
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnO4
_chemical_formula_sum 'Mn12 Zn6 O24'
_cell_volume 478.96986196
_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 0.66664900 0.33408900 0.16612200 1.0
Mn Mn1 1 0.66646300 0.83341100 0.16698300 1.0
Mn Mn2 1 0.00401400 0.00654300 0.50077200 1.0
Mn Mn3 1 0.16698300 0.83261300 0.16680000 1.0
Mn Mn4 1 0.00525800 0.51085400 0.49954600 1.0
Mn Mn5 1 0.16549400 0.33114500 0.66638100 1.0
Mn Mn6 1 0.16940200 0.34220400 0.28797200 1.0
Mn Mn7 1 0.32979600 0.66066800 0.83113400 1.0
Mn Mn8 1 0.50567200 0.51073100 0.49976200 1.0
Mn Mn9 1 0.32714300 0.15550600 0.83418700 1.0
Mn Mn10 1 0.82778100 0.15534200 0.83395400 1.0
Mn Mn11 1 0.82974600 0.66302600 0.95382800 1.0
Zn Zn12 1 0.16348100 0.32214900 0.04655100 1.0
Zn Zn13 1 0.50552000 0.00639900 0.38072600 1.0
Zn Zn14 1 0.83903600 0.67568900 0.33532300 1.0
Zn Zn15 1 0.82996900 0.65994200 0.70934700 1.0
Zn Zn16 1 0.49516900 0.99231000 0.99952600 1.0
Zn Zn17 1 0.50118900 0.00266000 0.62288000 1.0
O O18 1 0.34342000 0.68909100 0.09195300 1.0
O O19 1 0.50361300 0.98981500 0.24275500 1.0
O O20 1 0.34580000 0.15141200 0.09402100 1.0
O O21 1 0.80356900 0.13721900 0.09577400 1.0
O O22 1 0.68451400 0.36839200 0.42250100 1.0
O O23 1 0.53341400 0.53385900 0.23602400 1.0
O O24 1 0.82786100 0.65599500 0.57485000 1.0
O O25 1 0.98574300 0.51862600 0.23788900 1.0
O O26 1 0.83153900 0.68143200 0.09130900 1.0
O O27 1 0.69035000 0.84002800 0.42543500 1.0
O O28 1 0.15243600 0.84071900 0.42457500 1.0
O O29 1 0.98827200 0.97365700 0.24014200 1.0
O O30 1 0.00986200 0.01947900 0.75697500 1.0
O O31 1 0.86481300 0.17777400 0.58253400 1.0
O O32 1 0.31370300 0.17803100 0.58201200 1.0
O O33 1 0.15513400 0.31145000 0.90964200 1.0
O O34 1 0.17907200 0.35633800 0.42684300 1.0
O O35 1 0.01538400 0.48203300 0.75267600 1.0
O O36 1 0.46639500 0.48402300 0.75160800 1.0
O O37 1 0.32116700 0.64410600 0.57828500 1.0
O O38 1 0.18714900 0.83079900 0.90733200 1.0
O O39 1 0.64474900 0.83348800 0.90577300 1.0
O O40 1 0.50461800 0.00994200 0.75837500 1.0
O O41 1 0.64865200 0.29700500 0.90892100 1.0
