MnZnO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016932 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

MnZnO3

MP-ID

mp-1016932

Elements

Sites

Density

5.3489

g/cm³

Volume

52.26

Å³

Cell a

3.7388

Cell b

3.7388

Cell c

3.7388

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
33.91	2.6437	100.0	(1,1,0)
41.85	2.1586	12.0	(1,1,1)
48.71	1.8694	41.6	(2,0,0)
60.67	1.5264	35.5	(2,1,1)
71.35	1.3219	22.4	(2,2,0)
81.39	1.1823	14.7	(3,1,0)
86.29	1.1273	2.8	(3,1,1)

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Energy Properties

Formation Energy/atom

-1.25827

eV/atom

Energy/atom

-6.31140

eV/atom

Energy above Hull

0.5612

eV/atom

Uncorrected Energy

-5.5656

eV/atom

Volume/atom

10.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1401

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

10.1583

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9020

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.370

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddjnz aaadnync aaaduobc aaaesfak aaafjbtn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016932

Reference Citation

The crystal structure and related material properties of MnZnO3 were obtained from the Materials Project database (MP-ID: mp-1016932, 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_MnZnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73876900
_cell_length_b   3.73876900
_cell_length_c   3.73876900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZnO3
_chemical_formula_sum   'Mn1 Zn1 O3'
_cell_volume   52.26198479
_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  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

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