Mg(NiO2)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1041166 · Space group: Cm (#8)
Basic Information
Formula
Mg(NiO2)2
MP-ID
mp-1041166
Elements
3
Sites
42
Density
4.7255
g/cm³
Volume
433.68
ų
Cell a
5.9075
Å
Cell b
5.9075
Å
Cell c
14.4557
Å
α Angle
88.73
°
β Angle
88.73
°
γ Angle
59.31
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.12 | 14.4510 | 1.0 | (0,0,0,1) |
| 17.28 | 5.1321 | 3.4 | (1,1,-2,0) |
| 17.46 | 5.0796 | 8.5 | (1,0,-1,0) |
| 18.20 | 4.8754 | 2.9 | (1,1,-2,1) |
| 18.42 | 4.8170 | 100.0 | (0,0,0,3) |
| 18.44 | 4.8112 | 45.1 | (1,0,-1,1) |
| 18.49 | 4.7978 | 22.8 | (1,1,-2,-1) |
| 18.59 | 4.7734 | 6.1 | (1,0,-1,-1) |
| 20.98 | 4.2353 | 5.9 | (1,1,-2,2) |
| 21.25 | 4.1804 | 6.5 | (1,0,-1,2) |
| 21.49 | 4.1347 | 3.8 | (1,1,-2,-2) |
| 21.51 | 4.1311 | 10.6 | (1,0,-1,-2) |
| 24.64 | 3.6128 | 1.2 | (0,0,0,4) |
| 25.32 | 3.5175 | 3.4 | (1,0,-1,3) |
| 25.65 | 3.4735 | 1.3 | (1,0,-1,-3) |
| 25.68 | 3.4685 | 2.0 | (1,1,-2,-3) |
| 30.17 | 2.9618 | 38.5 | (1,0,-1,4) |
| 30.27 | 2.9528 | 10.1 | (2,1,-3,0) |
| 30.59 | 2.9228 | 5.0 | (1,-1,0,0) |
| 30.62 | 2.9194 | 18.6 | (1,1,-2,-4) |
| 35.25 | 2.5462 | 28.4 | (1,1,-2,5) |
| 35.30 | 2.5425 | 53.6 | (2,1,-3,3) |
| 35.34 | 2.5398 | 1.4 | (2,0,-2,0) |
| 35.37 | 2.5377 | 47.7 | (2,2,-4,1) |
Energy Properties
Formation Energy/atom
-1.52871
eV/atom
Energy/atom
-6.24051
eV/atom
Energy above Hull
0.0411
eV/atom
Uncorrected Energy
-5.1219
eV/atom
Volume/atom
10.33
ų
c/a Ratio
2.4470
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
14.0012
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.032280
μB/ų
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
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.535
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1041166
Reference Citation
The crystal structure and related material properties of Mg(NiO2)2 were obtained from the Materials Project database (MP-ID: mp-1041166, 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_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90746657
_cell_length_b 5.90746657
_cell_length_c 14.45571369
_cell_angle_alpha 88.73264679
_cell_angle_beta 88.73264679
_cell_angle_gamma 59.30920945
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(NiO2)2
_chemical_formula_sum 'Mg6 Ni12 O24'
_cell_volume 433.67727087
_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 0.33321300 0.33321300 0.04969200 1.0
Mg Mg1 1 0.99824300 0.99824300 0.38230700 1.0
Mg Mg2 1 0.66514300 0.66514300 0.33354300 1.0
Mg Mg3 1 0.66965700 0.66965700 0.71218200 1.0
Mg Mg4 1 0.00082100 0.00082100 0.00016000 1.0
Mg Mg5 1 0.99928400 0.99928400 0.62326800 1.0
Ni Ni6 1 0.33041500 0.83389100 0.16598900 1.0
Ni Ni7 1 0.83389100 0.33041500 0.16598900 1.0
Ni Ni8 1 0.99776300 0.49696700 0.50028100 1.0
Ni Ni9 1 0.83479500 0.83479500 0.16623200 1.0
Ni Ni10 1 0.49696700 0.99776300 0.50028100 1.0
Ni Ni11 1 0.33480500 0.33480500 0.66498600 1.0
Ni Ni12 1 0.33218500 0.33218500 0.28307500 1.0
Ni Ni13 1 0.66331300 0.17062800 0.83332500 1.0
Ni Ni14 1 0.49936400 0.49936400 0.50117600 1.0
Ni Ni15 1 0.17062800 0.66331300 0.83332500 1.0
Ni Ni16 1 0.16973300 0.16973300 0.83320300 1.0
Ni Ni17 1 0.66632400 0.66632400 0.95406700 1.0
O O18 1 0.69943600 0.15347900 0.09516200 1.0
O O19 1 0.99905300 0.99905300 0.24574400 1.0
O O20 1 0.15347900 0.69943600 0.09516200 1.0
O O21 1 0.14960700 0.14960700 0.09399000 1.0
O O22 1 0.36059600 0.81191300 0.42779500 1.0
O O23 1 0.51418300 0.51418300 0.23826600 1.0
O O24 1 0.66473300 0.66473300 0.57522100 1.0
O O25 1 0.51168900 0.97005300 0.23664700 1.0
O O26 1 0.66775600 0.66775600 0.08309300 1.0
O O27 1 0.81191300 0.36059600 0.42779500 1.0
O O28 1 0.81647500 0.81647500 0.42924000 1.0
O O29 1 0.97005300 0.51168900 0.23664700 1.0
O O30 1 0.04196000 0.48243700 0.74874600 1.0
O O31 1 0.18201500 0.18201500 0.57271100 1.0
O O32 1 0.18616900 0.62736300 0.57859000 1.0
O O33 1 0.33167400 0.33167400 0.90899800 1.0
O O34 1 0.33343200 0.33343200 0.42412200 1.0
O O35 1 0.48243700 0.04196000 0.74874600 1.0
O O36 1 0.48577400 0.48577400 0.75551400 1.0
O O37 1 0.62736300 0.18616900 0.57859000 1.0
O O38 1 0.84219700 0.84219700 0.90960300 1.0
O O39 1 0.84056700 0.32228600 0.91142700 1.0
O O40 1 0.00303000 0.00303000 0.76138800 1.0
O O41 1 0.32228600 0.84056700 0.91142700 1.0
