Mn4ZnO8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045565 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn4ZnO8

MP-ID

mp-1045565

Elements

Sites

Density

4.4625

g/cm³

Volume

153.74

Å³

Cell a

7.2355

Cell b

7.2355

Cell c

9.6179

α Angle

49.86

β Angle

49.86

γ Angle

23.95

Space Group

Point Group

Crystal System

Monoclinic

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
12.24	7.2341	77.5	(0,0,1)
12.57	7.0413	57.3	(1,1,1)
16.65	5.3237	100.0	(1,1,0)
18.46	4.8072	25.7	(1,1,2)
24.61	3.6170	11.4	(0,0,2)
25.30	3.5207	15.3	(2,2,2)
26.53	3.3593	1.2	(1,1,-1)
27.02	3.3005	4.8	(2,2,1)
28.88	3.0921	48.7	(1,1,3)
29.32	3.0461	43.9	(2,2,3)
30.94	2.8898	11.2	(1,0,0)
31.21	2.8660	9.2	(1,0,1)
33.67	2.6618	67.4	(2,2,0)
35.45	2.5321	60.9	(1,0,-1)
35.70	2.5151	35.9	(2,1,1)
36.15	2.4849	27.7	(1,0,2)
36.39	2.4688	22.6	(2,1,2)
37.29	2.4114	33.1	(0,0,3)
37.41	2.4036	2.0	(2,2,4)
38.20	2.3559	1.9	(1,1,-2)
38.35	2.3471	17.0	(3,3,3)
39.13	2.3024	1.6	(3,3,2)
39.30	2.2923	2.7	(2,1,0)
40.77	2.2133	2.6	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.77869

eV/atom

Energy/atom

-7.73958

eV/atom

Energy above Hull

0.1299

eV/atom

Uncorrected Energy

-6.8036

eV/atom

Volume/atom

11.83

Å³

c/a Ratio

1.3293

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.091080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

18.0986

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.609%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9101

smaller = more stable mixing

VEC

5.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.219

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.524

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (4)

aaadqdwd aaadulve aaadxfha aaaeplvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045565

Reference Citation

The crystal structure and related material properties of Mn4ZnO8 were obtained from the Materials Project database (MP-ID: mp-1045565, 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_Mn4ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23549060
_cell_length_b   7.23549060
_cell_length_c   9.61793300
_cell_angle_alpha   49.85987112
_cell_angle_beta   49.85987112
_cell_angle_gamma   23.95034238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4ZnO8
_chemical_formula_sum   'Mn4 Zn1 O8'
_cell_volume   153.73922291
_cell_formula_units_Z   1
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  0.36526800  0.36526800  0.44481500  1.0
  Mn  Mn1  1  0.85813000  0.85813000  0.79114600  1.0
  Mn  Mn2  1  0.15944200  0.15944200  0.16233700  1.0
  Mn  Mn3  1  0.65094600  0.65094600  0.50202000  1.0
  Zn  Zn4  1  0.65938300  0.65938300  0.81018300  1.0
  O  O5  1  0.14945600  0.14945600  0.37607200  1.0
  O  O6  1  0.54366500  0.54366500  0.25069200  1.0
  O  O7  1  0.47085200  0.47085200  0.70792500  1.0
  O  O8  1  0.86467600  0.86467600  0.57864900  1.0
  O  O9  1  0.83815400  0.83815400  0.34493400  1.0
  O  O10  1  0.20255000  0.20255000  0.90895300  1.0
  O  O11  1  0.17232300  0.17232300  0.64332200  1.0
  O  O12  1  0.78050200  0.78050200  0.04830700  1.0

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