Mn2NiO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-622693 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Mn2NiO4

MP-ID

mp-622693

Elements

Sites

Density

4.8935

g/cm³

Volume

157.84

Å³

Cell a

5.8505

Cell b

5.8505

Cell c

6.1901

α Angle

61.82

β Angle

61.82

γ Angle

89.89

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

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
17.94	4.9441	12.3	(1,0,0)
17.97	4.9364	12.5	(1,0,1)
28.94	3.0847	26.9	(1,1,0)
29.01	3.0777	53.5	(1,-1,1)
29.02	3.0772	26.8	(1,1,2)
30.56	2.9252	48.7	(2,0,1)
32.89	2.7233	100.0	(1,0,-1)
32.94	2.7194	99.5	(1,0,2)
35.62	2.5204	67.4	(2,1,1)
35.67	2.5174	67.4	(2,1,2)
35.69	2.5158	67.3	(2,-1,0)
35.70	2.5148	67.7	(2,-1,1)
36.34	2.4721	15.6	(2,0,0)
36.40	2.4682	15.1	(2,0,2)
39.07	2.3056	33.8	(0,0,2)
43.72	2.0705	21.6	(2,2,2)
43.81	2.0665	21.5	(2,-2,0)
50.35	1.8123	10.2	(2,0,-1)
50.44	1.8093	10.2	(2,0,3)
51.95	1.7600	26.9	(1,0,-2)
52.01	1.7583	26.6	(1,0,3)
53.28	1.7192	8.9	(3,1,1)
53.36	1.7168	8.8	(3,-1,0)
53.37	1.7166	8.9	(3,1,3)

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Energy Properties

Formation Energy/atom

-1.72814

eV/atom

Energy/atom

-7.99900

eV/atom

Energy above Hull

0.0588

eV/atom

Uncorrected Energy

-6.7669

eV/atom

Volume/atom

11.27

Å³

c/a Ratio

1.0581

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9962

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.126690

μB/Å³

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

4.3324

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8829

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.306

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.523

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabuytw aaaecwwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-622693

Reference Citation

The crystal structure and related material properties of Mn2NiO4 were obtained from the Materials Project database (MP-ID: mp-622693, 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…

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Raw CIF Data

# generated using pymatgen
data_Mn2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85048192
_cell_length_b   5.85048192
_cell_length_c   6.19014498
_cell_angle_alpha   61.82338508
_cell_angle_beta   61.82338508
_cell_angle_gamma   89.88896550
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NiO4
_chemical_formula_sum   'Mn4 Ni2 O8'
_cell_volume   157.83520105
_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  0.50208400  0.99993100  0.99648000  1.0
  Mn  Mn1  1  0.99993100  0.50208400  0.49648000  1.0
  Mn  Mn2  1  0.50185000  0.50183700  0.49772100  1.0
  Mn  Mn3  1  0.50183700  0.50185000  0.99772100  1.0
  Ni  Ni4  1  0.87873700  0.12805000  0.24352800  1.0
  Ni  Ni5  1  0.12805000  0.87873700  0.74352800  1.0
  O  O6  1  0.25013300  0.72324100  0.49817700  1.0
  O  O7  1  0.72324100  0.25013300  0.99817700  1.0
  O  O8  1  0.74497200  0.72362200  0.50867100  1.0
  O  O9  1  0.28029100  0.25099200  0.99743300  1.0
  O  O10  1  0.25099200  0.28029100  0.49743300  1.0
  O  O11  1  0.72362200  0.74497200  0.00867100  1.0
  O  O12  1  0.74611500  0.26867100  0.50820700  1.0
  O  O13  1  0.26867100  0.74611500  0.00820700  1.0

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