ZnCu2(NiO4)2

高熵材料 HEA

MP-ID: mp-1041441 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

ZnCu2(NiO4)2

MP-ID

mp-1041441

Elements

Sites

Density

4.7045

g/cm³

Volume

618.23

Å³

Cell a

6.3755

Cell b

8.3232

Cell c

11.6569

α Angle

90.00

β Angle

91.87

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
13.07	6.7725	5.2	(0,1,1)
15.21	5.8253	10.6	(0,0,2)
17.53	5.0596	5.6	(1,1,0)
18.59	4.7725	2.0	(0,1,2)
20.32	4.3712	49.5	(1,0,-2)
21.00	4.2311	10.8	(1,0,2)
21.35	4.1616	18.4	(0,2,0)
22.69	3.9191	3.4	(0,2,1)
22.98	3.8699	32.1	(1,1,-2)
25.31	3.5193	28.9	(0,1,3)
25.57	3.4843	4.6	(1,2,0)
26.32	3.3862	17.4	(0,2,2)
26.57	3.3547	33.7	(1,2,-1)
26.84	3.3220	4.8	(1,2,1)
28.61	3.1200	22.6	(1,1,-3)
29.35	3.0428	25.5	(1,1,3)
29.64	3.0141	51.6	(1,2,-2)
30.03	2.9755	26.6	(2,1,0)
30.12	2.9670	5.8	(1,2,2)
30.70	2.9127	100.0	(0,0,4)
30.79	2.9043	57.6	(2,1,-1)
31.25	2.8621	86.8	(2,1,1)
32.57	2.7492	19.7	(0,1,4)
33.19	2.6989	74.3	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.71644

eV/atom

Energy/atom

-5.37815

eV/atom

Energy above Hull

0.2737

eV/atom

Uncorrected Energy

-4.5645

eV/atom

Volume/atom

11.89

Å³

c/a Ratio

1.8284

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

30.0817

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048660

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

15.1103

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7742

smaller = more stable mixing

VEC

6.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.331

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedkfe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041441

Reference Citation

The crystal structure and related material properties of ZnCu2(NiO4)2 were obtained from the Materials Project database (MP-ID: mp-1041441, 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_ZnCu2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37546090
_cell_length_b   8.32317100
_cell_length_c   11.65686573
_cell_angle_alpha   90.00000000
_cell_angle_beta   91.87262508
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2(NiO4)2
_chemical_formula_sum   'Zn4 Cu8 Ni8 O32'
_cell_volume   618.23017430
_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
  Zn  Zn0  1  0.10879700  0.15874000  0.04809900  1.0
  Zn  Zn1  1  0.89120300  0.84126000  0.95190100  1.0
  Zn  Zn2  1  0.89120300  0.65874000  0.45190100  1.0
  Zn  Zn3  1  0.10879700  0.34126000  0.54809900  1.0
  Cu  Cu4  1  0.74869600  0.19008600  0.87594200  1.0
  Cu  Cu5  1  0.38175300  0.05941900  0.62338700  1.0
  Cu  Cu6  1  0.61824700  0.94058100  0.37661300  1.0
  Cu  Cu7  1  0.25130400  0.80991400  0.12405800  1.0
  Cu  Cu8  1  0.74869600  0.30991400  0.37594200  1.0
  Cu  Cu9  1  0.38175300  0.44058100  0.12338700  1.0
  Cu  Cu10  1  0.25130400  0.69008600  0.62405800  1.0
  Cu  Cu11  1  0.61824700  0.55941900  0.87661300  1.0
  Ni  Ni12  1  0.09879900  0.46221600  0.84026100  1.0
  Ni  Ni13  1  0.09879900  0.03778400  0.34026100  1.0
  Ni  Ni14  1  0.60619600  0.09198400  0.13344500  1.0
  Ni  Ni15  1  0.90120100  0.96221600  0.65973900  1.0
  Ni  Ni16  1  0.39380400  0.90801600  0.86655500  1.0
  Ni  Ni17  1  0.39380400  0.59198400  0.36655500  1.0
  Ni  Ni18  1  0.60619600  0.40801600  0.63344500  1.0
  Ni  Ni19  1  0.90120100  0.53778400  0.15973900  1.0
  O  O20  1  0.02023800  0.23766300  0.39608500  1.0
  O  O21  1  0.65864800  0.02389300  0.58695400  1.0
  O  O22  1  0.19170600  0.57768700  0.47740300  1.0
  O  O23  1  0.80829400  0.07768700  0.02259700  1.0
  O  O24  1  0.02023800  0.26233600  0.89608500  1.0
  O  O25  1  0.97976200  0.76233600  0.60391500  1.0
  O  O26  1  0.10176000  0.11219500  0.62252400  1.0
  O  O27  1  0.51949900  0.88153100  0.14181200  1.0
  O  O28  1  0.51949900  0.61846900  0.64181200  1.0
  O  O29  1  0.32566500  0.87438500  0.71125500  1.0
  O  O30  1  0.67433500  0.37438500  0.78874500  1.0
  O  O31  1  0.48050100  0.11846900  0.85818800  1.0
  O  O32  1  0.89824000  0.88780500  0.37747600  1.0
  O  O33  1  0.85449500  0.52671100  0.30966400  1.0
  O  O34  1  0.41018300  0.26898700  0.57080500  1.0
  O  O35  1  0.41018300  0.23101300  0.07080500  1.0
  O  O36  1  0.14550500  0.02671100  0.19033600  1.0
  O  O37  1  0.48050100  0.38153100  0.35818800  1.0
  O  O38  1  0.14550500  0.47328900  0.69033600  1.0
  O  O39  1  0.80829400  0.42231300  0.52259700  1.0
  O  O40  1  0.65864800  0.47610700  0.08695400  1.0
  O  O41  1  0.67433500  0.12561500  0.28874500  1.0
  O  O42  1  0.97976200  0.73766400  0.10391500  1.0
  O  O43  1  0.10176000  0.38780500  0.12252400  1.0
  O  O44  1  0.19170600  0.92231300  0.97740300  1.0
  O  O45  1  0.58981700  0.76898700  0.92919500  1.0
  O  O46  1  0.34135200  0.97610700  0.41304600  1.0
  O  O47  1  0.34135200  0.52389300  0.91304600  1.0
  O  O48  1  0.89824000  0.61219500  0.87747600  1.0
  O  O49  1  0.58981700  0.73101300  0.42919500  1.0
  O  O50  1  0.32566500  0.62561500  0.21125500  1.0
  O  O51  1  0.85449500  0.97328900  0.80966400  1.0

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