Mg(NiO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041000 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Mg(NiO2)2

MP-ID

mp-1041000

Elements

Sites

Density

4.7291

g/cm³

Volume

433.35

Å³

Cell a

5.8888

Cell b

5.8888

Cell c

14.4297

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.39	5.0998	2.9	(1,-1,0,0)
17.39	5.0998	5.8	(1,0,-1,0)
18.45	4.8099	62.3	(0,0,0,3)
18.45	4.8084	100.0	(1,0,-1,1)
21.34	4.1645	10.7	(1,0,-1,2)
25.46	3.4991	6.3	(1,0,-1,3)
30.35	2.9451	8.4	(1,-1,0,4)
30.35	2.9451	16.8	(1,0,-1,4)
30.36	2.9444	7.5	(2,-1,-1,0)
30.36	2.9444	3.7	(1,1,-2,0)
35.20	2.5499	1.3	(2,0,-2,0)
35.75	2.5117	61.4	(1,0,-1,5)
35.76	2.5112	81.6	(2,-1,-1,3)
35.76	2.5112	40.8	(1,1,-2,3)
35.76	2.5110	83.4	(2,0,-2,1)
37.39	2.4050	9.6	(0,0,0,6)
37.41	2.4042	11.4	(2,-2,0,2)
37.41	2.4042	22.8	(2,0,-2,2)
40.02	2.2529	1.1	(2,0,-2,3)
43.46	2.0823	41.7	(2,-2,0,4)
43.46	2.0823	83.5	(2,0,-2,4)
47.58	1.9112	4.6	(1,0,-1,7)
47.59	1.9109	5.6	(2,0,-2,5)
47.59	1.9106	5.9	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-1.53614

eV/atom

Energy/atom

-6.24794

eV/atom

Energy above Hull

0.0337

eV/atom

Uncorrected Energy

-5.1294

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

2.4504

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032310

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

1.5984

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.364%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8759

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.540

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachfzx aaadzmyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041000

Reference Citation

The crystal structure and related material properties of Mg(NiO2)2 were obtained from the Materials Project database (MP-ID: mp-1041000, 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(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88877050
_cell_length_b   5.88877050
_cell_length_c   14.42970400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(NiO2)2
_chemical_formula_sum   'Mg6 Ni12 O24'
_cell_volume   433.34849061
_cell_formula_units_Z   6
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  0.66666700  0.33333300  0.95304700  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.62062900  1.0
  Mg  Mg2  1  0.33333300  0.66666700  0.99866200  1.0
  Mg  Mg3  1  0.00000000  0.00000000  0.29017300  1.0
  Mg  Mg4  1  0.66666700  0.33333300  0.71408700  1.0
  Mg  Mg5  1  0.33333300  0.66666700  0.37327800  1.0
  Ni  Ni6  1  0.16801000  0.83199000  0.83348400  1.0
  Ni  Ni7  1  0.16801000  0.33602000  0.83348400  1.0
  Ni  Ni8  1  0.83359800  0.16640200  0.50006600  1.0
  Ni  Ni9  1  0.66398000  0.83199000  0.83348400  1.0
  Ni  Ni10  1  0.00000000  0.00000000  0.66730600  1.0
  Ni  Ni11  1  0.83359800  0.66719600  0.50006600  1.0
  Ni  Ni12  1  0.50239500  0.49760500  0.16658800  1.0
  Ni  Ni13  1  0.33280400  0.16640200  0.50006600  1.0
  Ni  Ni14  1  0.99520900  0.49760500  0.16658800  1.0
  Ni  Ni15  1  0.66666700  0.33333300  0.33423000  1.0
  Ni  Ni16  1  0.50239500  0.00479100  0.16658800  1.0
  Ni  Ni17  1  0.00000000  0.00000000  0.04499300  1.0
  O  O18  1  0.48492200  0.96984300  0.90478400  1.0
  O  O19  1  0.33333300  0.66666700  0.75571200  1.0
  O  O20  1  0.03015700  0.51507800  0.90478400  1.0
  O  O21  1  0.48492200  0.51507800  0.90478400  1.0
  O  O22  1  0.85117200  0.14882800  0.76120600  1.0
  O  O23  1  0.15327700  0.30655400  0.57575800  1.0
  O  O24  1  0.29765500  0.14882800  0.76120600  1.0
  O  O25  1  0.00000000  0.00000000  0.91608300  1.0
  O  O26  1  0.69344600  0.84672300  0.57575800  1.0
  O  O27  1  0.00000000  0.00000000  0.42768100  1.0
  O  O28  1  0.85117200  0.70234500  0.76120600  1.0
  O  O29  1  0.15327700  0.84672300  0.57575800  1.0
  O  O30  1  0.51934900  0.48065100  0.41957800  1.0
  O  O31  1  0.81695300  0.63390700  0.24873500  1.0
  O  O32  1  0.96130300  0.48065100  0.41957800  1.0
  O  O33  1  0.66666700  0.33333300  0.57445500  1.0
  O  O34  1  0.66666700  0.33333300  0.09284000  1.0
  O  O35  1  0.36609300  0.18304700  0.24873500  1.0
  O  O36  1  0.51934900  0.03869700  0.41957800  1.0
  O  O37  1  0.81695300  0.18304700  0.24873500  1.0
  O  O38  1  0.17243500  0.82756500  0.08799800  1.0
  O  O39  1  0.33333300  0.66666700  0.23572800  1.0
  O  O40  1  0.65513000  0.82756500  0.08799800  1.0
  O  O41  1  0.17243500  0.34487000  0.08799800  1.0

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