Mg(NiO2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1042577 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg(NiO2)2

MP-ID

mp-1042577

Elements

Sites

Density

4.6412

g/cm³

Volume

147.18

Å³

Cell a

2.9398

Cell b

7.3200

Cell c

7.2976

α Angle

77.81

β Angle

77.65

γ Angle

76.85

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.60	7.0239	62.8	(0,0,1)
12.60	7.0231	62.0	(0,1,0)
16.25	5.4543	92.9	(0,1,1)
19.34	4.5896	87.4	(0,1,-1)
25.36	3.5120	3.3	(0,0,2)
26.36	3.3805	12.0	(0,2,1)
30.34	2.9462	44.6	(0,1,-2)
30.34	2.9460	49.5	(0,2,-1)
31.74	2.8189	1.2	(1,0,0)
31.87	2.8080	2.2	(1,1,0)
32.09	2.7894	3.6	(1,0,1)
32.84	2.7271	100.0	(0,2,2)
35.59	2.5224	38.8	(1,2,1)
35.79	2.5090	52.9	(1,1,2)
36.35	2.4715	49.5	(1,0,-1)
36.55	2.4588	26.6	(1,-1,0)
36.88	2.4372	23.1	(1,2,0)
37.25	2.4139	9.6	(1,1,-1)
37.26	2.4131	12.3	(1,0,2)
37.63	2.3904	27.1	(1,-1,1)
38.39	2.3446	11.5	(0,1,3)
38.40	2.3444	3.9	(0,3,1)
38.45	2.3413	44.5	(0,0,3)
38.45	2.3410	24.0	(0,3,0)

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Energy Properties

Formation Energy/atom

-1.39434

eV/atom

Energy/atom

-6.10613

eV/atom

Energy above Hull

0.1755

eV/atom

Uncorrected Energy

-4.9876

eV/atom

Volume/atom

10.51

Å³

c/a Ratio

2.4824

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0009

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (2)

aaachihu aaaecrju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042577

Reference Citation

The crystal structure and related material properties of Mg(NiO2)2 were obtained from the Materials Project database (MP-ID: mp-1042577, 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   2.93979515
_cell_length_b   7.31995403
_cell_length_c   7.29760047
_cell_angle_alpha   77.80577811
_cell_angle_beta   77.65232508
_cell_angle_gamma   76.84851200
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(NiO2)2
_chemical_formula_sum   'Mg2 Ni4 O8'
_cell_volume   147.18437941
_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  0.31704900  0.14812300  0.20497000  1.0
  Mg  Mg1  1  0.67003500  0.82830300  0.82428000  1.0
  Ni  Ni2  1  0.62213600  0.17377800  0.55916100  1.0
  Ni  Ni3  1  0.15269900  0.51294100  0.19693900  1.0
  Ni  Ni4  1  0.83198700  0.46304200  0.83352700  1.0
  Ni  Ni5  1  0.36380600  0.80286100  0.47053000  1.0
  O  O6  1  0.86296300  0.66327100  0.61146200  1.0
  O  O7  1  0.43640600  0.30930600  0.77338900  1.0
  O  O8  1  0.54684200  0.66532000  0.25917000  1.0
  O  O9  1  0.12312900  0.31285000  0.41820000  1.0
  O  O10  1  0.15371200  0.98872900  0.68102300  1.0
  O  O11  1  0.76758000  0.33607300  0.09483500  1.0
  O  O12  1  0.83430500  0.98644900  0.34626300  1.0
  O  O13  1  0.21866800  0.64190100  0.93614000  1.0

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