Mg(Ni2O3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043361 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Mg(Ni2O3)2

MP-ID

mp-1043361

Elements

Sites

Density

5.6041

g/cm³

Volume

210.42

Å³

Cell a

5.0825

Cell b

5.0825

Cell c

14.7781

α Angle

90.00

β Angle

90.00

γ Angle

146.55

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
11.98	7.3890	69.7	(0,0,2)
18.23	4.8675	2.2	(1,-1,0)
19.20	4.6232	9.3	(1,-1,1)
21.87	4.0648	1.2	(1,-1,2)
24.09	3.6945	4.8	(0,0,4)
30.37	2.9428	13.8	(1,-1,4)
31.95	2.8015	1.3	(1,0,0)
32.53	2.7525	24.4	(1,0,1)
34.23	2.6196	27.5	(1,0,2)
35.53	2.5263	100.0	(1,-1,5)
36.91	2.4353	27.7	(1,0,3)
36.93	2.4338	28.5	(2,-2,0)
37.45	2.4014	3.6	(2,-2,1)
38.96	2.3116	4.4	(2,-2,2)
40.41	2.2323	20.1	(1,0,4)
41.07	2.1977	17.2	(1,-1,6)
41.38	2.1820	3.5	(2,-2,3)
41.56	2.1728	4.0	(2,-1,0)
42.03	2.1496	45.3	(2,-1,1)
43.41	2.0845	63.0	(2,-1,2)
45.63	1.9880	51.2	(2,-1,3)
46.91	1.9368	21.8	(1,-1,7)
48.61	1.8729	5.0	(2,-1,4)
49.33	1.8473	1.3	(0,0,8)

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Energy Properties

Formation Energy/atom

-1.39151

eV/atom

Energy/atom

-6.34049

eV/atom

Energy above Hull

0.0511

eV/atom

Uncorrected Energy

-5.0418

eV/atom

Volume/atom

9.56

Å³

c/a Ratio

2.9076

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

2.1383

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.797%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8374

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.645

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.532

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (2)

aaachjmt aaadxtnw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043361

Reference Citation

The crystal structure and related material properties of Mg(Ni2O3)2 were obtained from the Materials Project database (MP-ID: mp-1043361, 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_Mg(Ni2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08250772
_cell_length_b   5.08250772
_cell_length_c   14.77806000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.54988340
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(Ni2O3)2
_chemical_formula_sum   'Mg2 Ni8 O12'
_cell_volume   210.42203373
_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  0.34340000  0.65660000  0.75000000  1.0
  Mg  Mg1  1  0.65660000  0.34340000  0.25000000  1.0
  Ni  Ni2  1  0.13666200  0.86333800  0.04436500  1.0
  Ni  Ni3  1  0.59419500  0.40580500  0.63570500  1.0
  Ni  Ni4  1  0.86333800  0.13666200  0.95563500  1.0
  Ni  Ni5  1  0.40580500  0.59419500  0.36429500  1.0
  Ni  Ni6  1  0.13666200  0.86333800  0.45563500  1.0
  Ni  Ni7  1  0.86333800  0.13666200  0.54436500  1.0
  Ni  Ni8  1  0.40580500  0.59419500  0.13570500  1.0
  Ni  Ni9  1  0.59419500  0.40580500  0.86429500  1.0
  O  O10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.00000000  1.0
  O  O12  1  0.95247400  0.04752600  0.83857600  1.0
  O  O13  1  0.04752600  0.95247400  0.16142400  1.0
  O  O14  1  0.04752600  0.95247400  0.33857600  1.0
  O  O15  1  0.95247400  0.04752600  0.66142400  1.0
  O  O16  1  0.22291800  0.77708200  0.92254000  1.0
  O  O17  1  0.77708200  0.22291800  0.07746000  1.0
  O  O18  1  0.77708200  0.22291800  0.42254000  1.0
  O  O19  1  0.22291800  0.77708200  0.57746000  1.0
  O  O20  1  0.69530800  0.30469200  0.75000000  1.0
  O  O21  1  0.30469200  0.69530800  0.25000000  1.0

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