NiO2

传统材料 TRA

MP-ID: mp-1042019 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

NiO2

MP-ID

mp-1042019

Elements

Sites

Density

4.8512

g/cm³

Volume

124.17

Å³

Cell a

5.5467

Cell b

5.5467

Cell c

5.5467

α Angle

119.82

β Angle

115.81

γ Angle

93.87

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
19.08	4.6520	45.0	(1,0,0)
19.80	4.4832	16.2	(0,1,0)
23.49	3.7875	31.9	(1,1,-1)
32.19	2.7810	55.9	(1,-1,-1)
32.38	2.7648	53.0	(1,1,0)
36.48	2.4628	100.0	(1,0,1)
37.69	2.3870	16.5	(0,1,1)
38.80	2.3210	8.2	(2,1,-1)
39.18	2.2992	45.8	(1,2,-1)
44.81	2.0227	8.4	(0,0,2)
47.83	1.9019	4.4	(2,-1,1)
48.04	1.8938	3.5	(2,2,-2)
51.20	1.7842	11.8	(1,1,1)
51.27	1.7819	8.0	(1,2,0)
55.19	1.6642	10.6	(2,0,1)
57.51	1.6025	9.1	(0,2,1)
57.88	1.5932	18.1	(3,1,-1)
58.82	1.5699	4.7	(1,0,2)
59.62	1.5507	1.9	(3,0,0)
60.22	1.5367	31.4	(0,1,2)
62.11	1.4944	6.9	(0,3,0)
63.09	1.4736	13.7	(2,-2,2)
63.39	1.4673	1.7	(3,2,-2)
63.66	1.4618	12.2	(2,3,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.35445

eV/atom

Energy/atom

-5.57980

eV/atom

Energy above Hull

0.4597

eV/atom

Uncorrected Energy

-4.2748

eV/atom

Volume/atom

10.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.064430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (4)

aaachhmk aaadupqj aaadysip aaaeqike

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042019

Reference Citation

The crystal structure and related material properties of NiO2 were obtained from the Materials Project database (MP-ID: mp-1042019, 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_NiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54665714
_cell_length_b   5.54665714
_cell_length_c   5.54665714
_cell_angle_alpha   119.81798322
_cell_angle_beta   115.80572434
_cell_angle_gamma   93.86654057
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiO2
_chemical_formula_sum   'Ni4 O8'
_cell_volume   124.17309383
_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
  Ni  Ni0  1  0.62716500  0.87716500  0.75000000  1.0
  Ni  Ni1  1  0.37283500  0.12283500  0.25000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.50000000  1.0
  O  O4  1  0.25158800  0.25590900  0.99567900  1.0
  O  O5  1  0.24694100  0.28076100  0.53382100  1.0
  O  O6  1  0.76023000  0.25590900  0.50432100  1.0
  O  O7  1  0.24694100  0.71312000  0.96617900  1.0
  O  O8  1  0.75305900  0.28688000  0.03382100  1.0
  O  O9  1  0.75305900  0.71923900  0.46617900  1.0
  O  O10  1  0.23977000  0.74409100  0.49567900  1.0
  O  O11  1  0.74841200  0.74409100  0.00432100  1.0

Get direct link