Zn(NiO2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1041154 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Zn(NiO2)2

MP-ID

mp-1041154

Elements

Sites

Density

5.6350

g/cm³

Volume

436.36

Å³

Cell a

5.8928

Cell b

5.8928

Cell c

14.5101

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.34	4.8367	6.1	(0,0,0,3)
18.43	4.8142	11.4	(1,0,-1,1)
30.23	2.9567	28.4	(1,0,-1,4)
30.34	2.9464	31.9	(2,-1,-1,0)
35.59	2.5227	52.0	(1,0,-1,5)
35.68	2.5163	100.0	(2,-1,-1,3)
35.73	2.5131	46.9	(2,0,-2,1)
37.18	2.4183	4.3	(0,0,0,6)
37.36	2.4071	17.8	(2,0,-2,2)
43.36	2.0870	33.4	(2,0,-2,4)
53.63	1.7090	6.1	(1,0,-1,8)
53.83	1.7031	9.3	(3,-1,-2,4)
53.90	1.7011	5.7	(3,0,-3,0)
57.13	1.6122	2.9	(0,0,0,9)
57.26	1.6089	13.7	(2,0,-2,7)
57.36	1.6064	31.0	(3,-1,-2,5)
57.42	1.6047	23.9	(3,0,-3,3)
62.86	1.4783	41.8	(2,0,-2,8)
63.11	1.4732	42.6	(4,-2,-2,0)
66.18	1.4121	1.5	(3,-1,-2,7)
71.39	1.3213	4.2	(3,-1,-2,8)
71.56	1.3186	3.7	(4,-1,-3,4)
74.26	1.2771	4.6	(1,0,-1,11)
74.60	1.2722	11.0	(4,-1,-3,5)

Get direct link

Energy Properties

Formation Energy/atom

-1.17536

eV/atom

Energy/atom

-5.83420

eV/atom

Energy above Hull

0.0549

eV/atom

Uncorrected Energy

-4.7156

eV/atom

Volume/atom

10.39

Å³

c/a Ratio

2.4623

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9976

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032080

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

3.3742

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.660%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8041

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzlit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041154

Reference Citation

The crystal structure and related material properties of Zn(NiO2)2 were obtained from the Materials Project database (MP-ID: mp-1041154, 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)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89278208
_cell_length_b   5.89278208
_cell_length_c   14.51005300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiO2)2
_chemical_formula_sum   'Zn6 Ni12 O24'
_cell_volume   436.35543321
_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
  Zn  Zn0  1  0.66666700  0.33333300  0.95360300  1.0
  Zn  Zn1  1  0.33333300  0.66666700  0.62001500  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.66658000  1.0
  Zn  Zn3  1  0.00000000  0.00000000  0.28858300  1.0
  Zn  Zn4  1  0.33333300  0.66666700  0.00133300  1.0
  Zn  Zn5  1  0.33333300  0.66666700  0.37635200  1.0
  Ni  Ni6  1  0.16738200  0.33476400  0.83389700  1.0
  Ni  Ni7  1  0.66523600  0.83261800  0.83389700  1.0
  Ni  Ni8  1  0.83331700  0.66663500  0.49854800  1.0
  Ni  Ni9  1  0.16738200  0.83261800  0.83389700  1.0
  Ni  Ni10  1  0.33336500  0.16668300  0.49854800  1.0
  Ni  Ni11  1  0.66666700  0.33333300  0.33367700  1.0
  Ni  Ni12  1  0.66666700  0.33333300  0.71357500  1.0
  Ni  Ni13  1  0.50107400  0.00214700  0.16734000  1.0
  Ni  Ni14  1  0.83331700  0.16668300  0.49854800  1.0
  Ni  Ni15  1  0.99785300  0.49892600  0.16734000  1.0
  Ni  Ni16  1  0.50107400  0.49892600  0.16734000  1.0
  Ni  Ni17  1  0.00000000  0.00000000  0.04436400  1.0
  O  O18  1  0.48542400  0.97084800  0.90644600  1.0
  O  O19  1  0.33333300  0.66666700  0.75439500  1.0
  O  O20  1  0.02915200  0.51457600  0.90644600  1.0
  O  O21  1  0.48542400  0.51457600  0.90644600  1.0
  O  O22  1  0.15326700  0.30653400  0.57150000  1.0
  O  O23  1  0.84632200  0.15367800  0.76198000  1.0
  O  O24  1  0.00000000  0.00000000  0.42442900  1.0
  O  O25  1  0.30735600  0.15367800  0.76198000  1.0
  O  O26  1  0.00000000  0.00000000  0.91604300  1.0
  O  O27  1  0.69346600  0.84673300  0.57150000  1.0
  O  O28  1  0.15326700  0.84673300  0.57150000  1.0
  O  O29  1  0.84632200  0.69264400  0.76198000  1.0
  O  O30  1  0.81679700  0.63359300  0.24694500  1.0
  O  O31  1  0.51699700  0.48300300  0.42312500  1.0
  O  O32  1  0.96600500  0.48300300  0.42312500  1.0
  O  O33  1  0.66666700  0.33333300  0.09182900  1.0
  O  O34  1  0.66666700  0.33333300  0.57616200  1.0
  O  O35  1  0.36640700  0.18320300  0.24694500  1.0
  O  O36  1  0.81679700  0.18320300  0.24694500  1.0
  O  O37  1  0.51699700  0.03399500  0.42312500  1.0
  O  O38  1  0.17368300  0.82631700  0.09115500  1.0
  O  O39  1  0.65263400  0.82631700  0.09115500  1.0
  O  O40  1  0.33333300  0.66666700  0.23937200  1.0
  O  O41  1  0.17368300  0.34736600  0.09115500  1.0

Get direct link