Zn(NiO2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1040979 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zn(NiO2)2

MP-ID

mp-1040979

Elements

Sites

Density

5.6836

g/cm³

Volume

432.62

Å³

Cell a

5.8665

Cell b

5.8736

Cell c

14.3839

α Angle

88.86

β Angle

89.17

γ Angle

60.82

Space Group

Point Group

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
18.42	4.8165	15.8	(1,0,-1,-1)
18.46	4.8073	30.3	(0,1,-1,-1)
18.47	4.8047	19.7	(1,1,-2,1)
18.51	4.7936	31.3	(0,0,0,3)
30.08	2.9711	60.4	(1,-1,0,0)
30.20	2.9592	57.5	(1,1,-2,4)
30.45	2.9359	59.1	(1,2,-3,0)
30.46	2.9350	55.3	(1,0,-1,-4)
30.48	2.9327	58.8	(2,1,-3,0)
30.58	2.9235	55.7	(0,1,-1,-4)
35.46	2.5314	85.3	(1,-1,0,-3)
35.48	2.5304	93.0	(0,2,-2,1)
35.54	2.5263	96.4	(1,2,-3,3)
35.56	2.5244	100.0	(0,1,-1,5)
35.57	2.5236	92.4	(2,0,-2,1)
35.64	2.5194	99.8	(1,-1,0,3)
35.65	2.5182	92.9	(2,1,-3,3)
35.72	2.5138	90.8	(1,0,-1,5)
36.14	2.4854	87.5	(2,1,-3,-3)
36.16	2.4840	85.3	(2,2,-4,-1)
36.20	2.4816	90.7	(1,2,-3,-3)
36.23	2.4794	94.6	(1,1,-2,-5)
37.34	2.4082	37.5	(2,0,-2,-2)
37.41	2.4036	27.0	(0,2,-2,-2)

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Energy Properties

Formation Energy/atom

-1.20009

eV/atom

Energy/atom

-5.85892

eV/atom

Energy above Hull

0.0302

eV/atom

Uncorrected Energy

-4.7404

eV/atom

Volume/atom

10.30

Å³

c/a Ratio

2.4519

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.542

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaadzlpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1040979

Reference Citation

The crystal structure and related material properties of Zn(NiO2)2 were obtained from the Materials Project database (MP-ID: mp-1040979, 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_Zn(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86648800
_cell_length_b   5.87357957
_cell_length_c   14.38393634
_cell_angle_alpha   88.85557797
_cell_angle_beta   89.16525442
_cell_angle_gamma   60.81655462
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiO2)2
_chemical_formula_sum   'Zn6 Ni12 O24'
_cell_volume   432.62448210
_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  0.15904000  0.17560600  0.04444700  1.0
  Zn  Zn1  1  0.50073000  0.49922900  0.37862700  1.0
  Zn  Zn2  1  0.50319500  0.49897600  0.99894000  1.0
  Zn  Zn3  1  0.81917900  0.84920500  0.70938800  1.0
  Zn  Zn4  1  0.16310900  0.16519200  0.28845400  1.0
  Zn  Zn5  1  0.50982100  0.49456700  0.62415600  1.0
  Ni  Ni6  1  0.16577300  0.66634300  0.16682100  1.0
  Ni  Ni7  1  0.66476900  0.66710700  0.16695400  1.0
  Ni  Ni8  1  0.50182800  0.99575900  0.50143000  1.0
  Ni  Ni9  1  0.66522000  0.16554500  0.16803100  1.0
  Ni  Ni10  1  0.83146400  0.83038700  0.33542100  1.0
  Ni  Ni11  1  0.00391300  0.99550300  0.50006700  1.0
  Ni  Ni12  1  0.83481400  0.33775500  0.83200500  1.0
  Ni  Ni13  1  0.00335300  0.49724700  0.50020400  1.0
  Ni  Ni14  1  0.33152300  0.83514700  0.83282400  1.0
  Ni  Ni15  1  0.16392300  0.17494200  0.66583000  1.0
  Ni  Ni16  1  0.33024900  0.33689000  0.83203900  1.0
  Ni  Ni17  1  0.84250400  0.82118600  0.95489500  1.0
  O  O18  1  0.34863600  0.34548400  0.09624200  1.0
  O  O19  1  0.50578900  0.51122100  0.24165200  1.0
  O  O20  1  0.34552200  0.81030800  0.09122100  1.0
  O  O21  1  0.80198500  0.35139500  0.09496600  1.0
  O  O22  1  0.53271700  0.97915000  0.24371000  1.0
  O  O23  1  0.66468200  0.69521500  0.42735600  1.0
  O  O24  1  0.97935300  0.53242700  0.24321500  1.0
  O  O25  1  0.82531300  0.82038100  0.08986400  1.0
  O  O26  1  0.68995200  0.13328000  0.42607500  1.0
  O  O27  1  0.85363000  0.82339700  0.57254400  1.0
  O  O28  1  0.98178000  0.98042000  0.24002500  1.0
  O  O29  1  0.13589600  0.66245500  0.42032000  1.0
  O  O30  1  0.87631500  0.32678300  0.58153200  1.0
  O  O31  1  0.99723600  0.04454600  0.75220500  1.0
  O  O32  1  0.31451700  0.85899800  0.57613400  1.0
  O  O33  1  0.15244900  0.17075700  0.42732000  1.0
  O  O34  1  0.14796500  0.17734300  0.90545300  1.0
  O  O35  1  0.00198600  0.48338100  0.75764400  1.0
  O  O36  1  0.33679400  0.29696200  0.57853300  1.0
  O  O37  1  0.45111500  0.04330300  0.75048200  1.0
  O  O38  1  0.19540300  0.63218300  0.90949600  1.0
  O  O39  1  0.52039400  0.49317500  0.76179300  1.0
  O  O40  1  0.66949500  0.18570300  0.90449800  1.0
  O  O41  1  0.67667000  0.63515000  0.90718500  1.0

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