Zn(NiO2)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1041362 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Zn(NiO2)4

MP-ID

mp-1041362

Elements

Sites

Density

5.0216

g/cm³

Volume

283.18

Å³

Cell a

5.7052

Cell b

6.0072

Cell c

8.2837

α Angle

85.92

β Angle

90.00

γ Angle

90.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.65	5.0237	100.0	(0,1,1)
18.90	4.6948	10.5	(1,0,-1)
18.90	4.6947	10.5	(1,0,1)
18.90	4.6945	10.5	(0,1,-1)
21.51	4.1319	5.3	(1,1,0)
21.51	4.1318	5.3	(1,-1,0)
21.51	4.1314	5.3	(0,0,2)
29.82	2.9960	2.1	(0,2,0)
29.82	2.9960	2.1	(1,-1,-2)
29.82	2.9959	2.1	(1,1,2)
31.36	2.8526	2.3	(2,0,0)
31.36	2.8523	2.3	(1,1,-2)
31.36	2.8523	2.3	(1,-1,2)
34.87	2.5732	1.4	(1,-2,-1)
34.87	2.5732	1.4	(1,2,1)
34.87	2.5730	1.4	(0,1,3)
35.75	2.5118	15.3	(0,2,2)
36.21	2.4806	1.3	(2,-1,-1)
36.21	2.4806	1.3	(2,1,1)
36.21	2.4805	1.3	(1,2,-1)
36.21	2.4805	1.3	(1,-2,1)
36.22	2.4804	1.3	(1,0,-3)
36.22	2.4803	1.3	(1,0,3)
36.87	2.4378	8.3	(2,1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.95480

eV/atom

Energy/atom

-5.87510

eV/atom

Energy above Hull

0.0834

eV/atom

Uncorrected Energy

-4.6705

eV/atom

Volume/atom

10.89

Å³

c/a Ratio

1.4520

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

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

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

5.1841

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.718%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7723

smaller = more stable mixing

VEC

6.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachgms aaacwpls aaadveoq aaaeplvx aaafayir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041362

Reference Citation

The crystal structure and related material properties of Zn(NiO2)4 were obtained from the Materials Project database (MP-ID: mp-1041362, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zn(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70515464
_cell_length_b   6.00724133
_cell_length_c   8.28371734
_cell_angle_alpha   85.91800349
_cell_angle_beta   90.00120228
_cell_angle_gamma   89.99983677
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiO2)4
_chemical_formula_sum   'Zn2 Ni8 O16'
_cell_volume   283.18135331
_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
  Zn  Zn0  1  0.99999900  0.00000000  0.49999900  1.0
  Zn  Zn1  1  0.49999900  0.50000100  0.00000000  1.0
  Ni  Ni2  1  0.74998800  0.25001600  0.74999000  1.0
  Ni  Ni3  1  0.25001200  0.74998600  0.25001100  1.0
  Ni  Ni4  1  0.00000000  0.50000100  0.49999900  1.0
  Ni  Ni5  1  0.50000000  0.99999700  0.00000200  1.0
  Ni  Ni6  1  0.74998800  0.74998500  0.25001100  1.0
  Ni  Ni7  1  0.25001200  0.25001600  0.74998900  1.0
  Ni  Ni8  1  0.50000000  0.50000100  0.49999900  1.0
  Ni  Ni9  1  0.00000000  0.99999900  0.00000100  1.0
  O  O10  1  0.00000200  0.54052600  0.27023800  1.0
  O  O11  1  0.50000200  0.04050400  0.77028300  1.0
  O  O12  1  0.99999800  0.45948000  0.72976300  1.0
  O  O13  1  0.49999800  0.95949100  0.22971700  1.0
  O  O14  1  0.23053500  0.27613500  0.52281900  1.0
  O  O15  1  0.73052900  0.77617000  0.02282900  1.0
  O  O16  1  0.23053500  0.72386200  0.47717500  1.0
  O  O17  1  0.73052900  0.22382700  0.97716900  1.0
  O  O18  1  0.76946500  0.72386500  0.47717900  1.0
  O  O19  1  0.26947000  0.22383000  0.97717300  1.0
  O  O20  1  0.00000100  0.95436300  0.24664400  1.0
  O  O21  1  0.50000100  0.45437900  0.74667400  1.0
  O  O22  1  0.99999900  0.04563300  0.75335600  1.0
  O  O23  1  0.49999800  0.54562600  0.25332600  1.0
  O  O24  1  0.76946500  0.27613800  0.52282300  1.0
  O  O25  1  0.26947100  0.77617300  0.02283400  1.0

Get direct link