MgNi2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043269 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

MgNi2O5

MP-ID

mp-1043269

Elements

Sites

Density

3.2864

g/cm³

Volume

224.03

Å³

Cell a

5.7355

Cell b

5.7355

Cell c

10.7312

α Angle

90.00

β Angle

90.00

γ Angle

140.61

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
16.42	5.3999	100.0	(1,-1,0)
18.39	4.8236	1.2	(1,-1,1)
23.37	3.8061	19.1	(1,-1,2)
24.46	3.6399	11.0	(1,0,0)
25.85	3.4470	28.8	(1,0,1)
29.66	3.0122	2.9	(1,0,2)
29.96	2.9821	2.5	(1,-1,3)
33.18	2.6999	9.9	(2,-2,0)
33.40	2.6828	4.2	(0,0,4)
34.03	2.6346	1.5	(2,-1,0)
34.25	2.6183	1.7	(2,-2,1)
35.07	2.5586	6.4	(2,-1,1)
35.18	2.5513	22.2	(1,0,3)
37.28	2.4118	10.1	(2,-2,2)
37.43	2.4026	12.8	(1,-1,4)
42.62	2.1213	12.0	(2,-1,3)
45.48	1.9945	1.8	(1,-1,5)
47.01	1.9331	15.3	(1,1,0)
47.79	1.9031	10.8	(2,-2,4)
49.05	1.8572	7.5	(3,-2,1)
50.12	1.8200	9.7	(2,0,0)
50.72	1.8000	5.2	(3,-3,0)
51.07	1.7885	5.7	(0,0,6)
51.36	1.7790	3.6	(3,-2,2)

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Energy Properties

Formation Energy/atom

-1.02301

eV/atom

Energy/atom

-5.76432

eV/atom

Energy above Hull

0.3506

eV/atom

Uncorrected Energy

-5.0285

eV/atom

Volume/atom

14.00

Å³

c/a Ratio

1.8710

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

1.7413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.201%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8553

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.400

Family

O-rich Multi-Component

Matrix Element

O · 0.625

Related Tasks

Related computation task IDs (2)

aaachjin aaaeceor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043269

Reference Citation

The crystal structure and related material properties of MgNi2O5 were obtained from the Materials Project database (MP-ID: mp-1043269, 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_MgNi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73545906
_cell_length_b   5.73545906
_cell_length_c   10.73115600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.60706782
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2O5
_chemical_formula_sum   'Mg2 Ni4 O10'
_cell_volume   224.03043548
_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
  Mg  Mg0  1  0.12117600  0.87882400  0.75000000  1.0
  Mg  Mg1  1  0.87882400  0.12117600  0.25000000  1.0
  Ni  Ni2  1  0.75969700  0.24030300  0.59730600  1.0
  Ni  Ni3  1  0.24030300  0.75969700  0.40269400  1.0
  Ni  Ni4  1  0.24030300  0.75969700  0.09730600  1.0
  Ni  Ni5  1  0.75969700  0.24030300  0.90269400  1.0
  O  O6  1  0.33371400  0.66628600  0.25000000  1.0
  O  O7  1  0.66628600  0.33371400  0.75000000  1.0
  O  O8  1  0.77719600  0.22280400  0.08204500  1.0
  O  O9  1  0.22280400  0.77719600  0.91795500  1.0
  O  O10  1  0.22280400  0.77719600  0.58204500  1.0
  O  O11  1  0.77719600  0.22280400  0.41795500  1.0
  O  O12  1  0.92989300  0.07010700  0.68680500  1.0
  O  O13  1  0.07010700  0.92989300  0.31319500  1.0
  O  O14  1  0.92989300  0.07010700  0.81319500  1.0
  O  O15  1  0.07010700  0.92989300  0.18680500  1.0

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