MgCu2(NiO4)2

高熵材料 HEA

MP-ID: mp-1041446 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

MgCu2(NiO4)2

MP-ID

mp-1041446

Elements

Sites

Density

4.2364

g/cm³

Volume

622.11

Å³

Cell a

6.3552

Cell b

8.2716

Cell c

11.8362

α Angle

90.00

β Angle

90.95

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
13.94	6.3543	5.2	(1,0,0)
17.60	5.0391	20.6	(1,1,0)
19.05	4.6584	2.3	(1,1,-1)
20.34	4.3667	14.8	(1,0,-2)
20.68	4.2950	13.1	(1,0,2)
21.49	4.1358	26.7	(0,2,0)
23.03	3.8616	27.6	(1,1,-2)
23.34	3.8117	7.4	(1,1,2)
25.01	3.5606	17.1	(0,1,3)
25.70	3.4663	1.1	(1,2,0)
26.29	3.3899	9.5	(0,2,2)
26.73	3.3347	41.0	(1,2,-1)
26.87	3.3184	18.0	(1,2,1)
28.55	3.1263	9.4	(1,1,-3)
28.93	3.0865	22.1	(1,1,3)
29.75	3.0028	33.0	(1,2,-2)
29.99	2.9791	7.0	(1,2,2)
30.13	2.9659	6.2	(2,1,0)
30.21	2.9586	100.0	(0,0,4)
30.97	2.8875	39.9	(2,1,-1)
31.20	2.8665	78.3	(2,1,1)
31.34	2.8545	4.5	(0,2,3)
31.74	2.8188	1.3	(2,0,-2)
32.13	2.7858	4.9	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.92806

eV/atom

Energy/atom

-5.61827

eV/atom

Energy above Hull

0.2524

eV/atom

Uncorrected Energy

-4.8046

eV/atom

Volume/atom

11.96

Å³

c/a Ratio

1.8625

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

4.9594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.392%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8181

smaller = more stable mixing

VEC

5.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.041

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeggsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041446

Reference Citation

The crystal structure and related material properties of MgCu2(NiO4)2 were obtained from the Materials Project database (MP-ID: mp-1041446, 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_MgCu2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35516218
_cell_length_b   8.27155400
_cell_length_c   11.83617519
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.95188630
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2(NiO4)2
_chemical_formula_sum   'Mg4 Cu8 Ni8 O32'
_cell_volume   622.10715179
_cell_formula_units_Z   4
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  0.11422500  0.15760400  0.04228900  1.0
  Mg  Mg1  1  0.88577500  0.84239600  0.95771100  1.0
  Mg  Mg2  1  0.88577500  0.65760400  0.45771100  1.0
  Mg  Mg3  1  0.11422500  0.34239600  0.54228900  1.0
  Cu  Cu4  1  0.75452600  0.18925200  0.87647200  1.0
  Cu  Cu5  1  0.37958700  0.06190700  0.62586600  1.0
  Cu  Cu6  1  0.62041300  0.93809300  0.37413400  1.0
  Cu  Cu7  1  0.24547400  0.81074800  0.12352800  1.0
  Cu  Cu8  1  0.75452600  0.31074800  0.37647200  1.0
  Cu  Cu9  1  0.37958700  0.43809300  0.12586600  1.0
  Cu  Cu10  1  0.24547400  0.68925200  0.62352800  1.0
  Cu  Cu11  1  0.62041300  0.56190700  0.87413400  1.0
  Ni  Ni12  1  0.09777300  0.46457500  0.83876100  1.0
  Ni  Ni13  1  0.09777300  0.03542500  0.33876100  1.0
  Ni  Ni14  1  0.61300800  0.08915300  0.13528000  1.0
  Ni  Ni15  1  0.90222700  0.96457500  0.66123900  1.0
  Ni  Ni16  1  0.38699200  0.91084700  0.86472000  1.0
  Ni  Ni17  1  0.38699200  0.58915300  0.36472000  1.0
  Ni  Ni18  1  0.61300800  0.41084700  0.63528000  1.0
  Ni  Ni19  1  0.90222700  0.53542500  0.16123900  1.0
  O  O20  1  0.02484900  0.23650600  0.39431600  1.0
  O  O21  1  0.65379900  0.01602500  0.58874200  1.0
  O  O22  1  0.19208300  0.57617100  0.47771600  1.0
  O  O23  1  0.80791700  0.07617100  0.02228400  1.0
  O  O24  1  0.02484900  0.26349400  0.89431600  1.0
  O  O25  1  0.97515100  0.76349400  0.60568400  1.0
  O  O26  1  0.09706600  0.11555000  0.61842700  1.0
  O  O27  1  0.51300800  0.88206200  0.14401100  1.0
  O  O28  1  0.51300800  0.61793800  0.64401100  1.0
  O  O29  1  0.31777600  0.87594400  0.71139700  1.0
  O  O30  1  0.68222400  0.37594400  0.78860300  1.0
  O  O31  1  0.48699200  0.11793800  0.85598900  1.0
  O  O32  1  0.90293400  0.88445000  0.38157300  1.0
  O  O33  1  0.86333600  0.52819300  0.31086700  1.0
  O  O34  1  0.41550800  0.27088600  0.57711400  1.0
  O  O35  1  0.41550800  0.22911400  0.07711400  1.0
  O  O36  1  0.13666400  0.02819300  0.18913300  1.0
  O  O37  1  0.48699200  0.38206200  0.35598900  1.0
  O  O38  1  0.13666400  0.47180700  0.68913300  1.0
  O  O39  1  0.80791700  0.42382900  0.52228400  1.0
  O  O40  1  0.65379900  0.48397500  0.08874200  1.0
  O  O41  1  0.68222400  0.12405600  0.28860300  1.0
  O  O42  1  0.97515100  0.73650600  0.10568400  1.0
  O  O43  1  0.09706600  0.38445000  0.11842700  1.0
  O  O44  1  0.19208300  0.92382900  0.97771600  1.0
  O  O45  1  0.58449200  0.77088600  0.92288600  1.0
  O  O46  1  0.34620100  0.98397500  0.41125800  1.0
  O  O47  1  0.34620100  0.51602500  0.91125800  1.0
  O  O48  1  0.90293400  0.61555000  0.88157300  1.0
  O  O49  1  0.58449200  0.72911400  0.42288600  1.0
  O  O50  1  0.31777600  0.62405600  0.21139700  1.0
  O  O51  1  0.86333600  0.97180700  0.81086700  1.0

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