NiO2

Traditional Materials TRA

MP-ID: mp-1041256 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

NiO2

MP-ID

mp-1041256

Elements

Sites

Density

4.6780

g/cm³

Volume

386.31

Å³

Cell a

5.6110

Cell b

5.6110

Cell c

14.1689

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
6.24	14.1689	3.0	(0,0,0,1)
12.49	7.0845	2.8	(0,0,0,2)
18.26	4.8592	14.3	(1,0,-1,0)
18.79	4.7230	100.0	(0,0,0,3)
19.31	4.5964	62.7	(1,0,-1,1)
22.18	4.0072	25.4	(1,0,-1,2)
22.18	4.0072	12.7	(1,-1,0,2)
26.31	3.3868	12.5	(1,0,-1,3)
31.25	2.8624	22.7	(1,0,-1,4)
36.71	2.4479	24.0	(1,0,-1,5)
37.00	2.4296	1.5	(2,0,-2,0)
37.28	2.4120	14.4	(1,1,-2,3)
37.28	2.4120	28.7	(2,-1,-1,3)
37.56	2.3947	42.2	(2,0,-2,1)
37.56	2.3947	21.1	(2,-2,0,1)
38.11	2.3615	5.0	(0,0,0,6)
39.20	2.2982	11.3	(2,0,-2,2)
39.20	2.2982	5.6	(2,-2,0,2)
41.04	2.1993	1.3	(2,-1,-1,4)
41.81	2.1605	1.9	(2,0,-2,3)
42.56	2.1240	1.1	(1,0,-1,6)
45.26	2.0036	74.4	(2,0,-2,4)
45.50	1.9937	1.4	(2,-1,-1,5)
48.73	1.8685	2.5	(1,0,-1,7)

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Energy Properties

Formation Energy/atom

-0.52642

eV/atom

Energy/atom

-5.75178

eV/atom

Energy above Hull

0.2877

eV/atom

Uncorrected Energy

-4.4468

eV/atom

Volume/atom

10.73

Å³

c/a Ratio

2.5252

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5230

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.511

Family

Binary Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaachgkk aaadanvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041256

Reference Citation

The crystal structure and related material properties of NiO2 were obtained from the Materials Project database (MP-ID: mp-1041256, 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

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Raw CIF Data

# generated using pymatgen
data_NiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61095116
_cell_length_b   5.61095116
_cell_length_c   14.16891700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999008
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiO2
_chemical_formula_sum   'Ni12 O24'
_cell_volume   386.31387619
_cell_formula_units_Z   12
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  0.83499200  0.16500800  0.83269900  1.0
  Ni  Ni1  1  0.83499200  0.66998500  0.83269900  1.0
  Ni  Ni2  1  0.50131300  0.49868700  0.49485900  1.0
  Ni  Ni3  1  0.33001500  0.16500800  0.83269900  1.0
  Ni  Ni4  1  0.50131300  0.00262500  0.49485900  1.0
  Ni  Ni5  1  0.33333300  0.66666700  0.33286200  1.0
  Ni  Ni6  1  0.33333300  0.66666700  0.70924600  1.0
  Ni  Ni7  1  0.16702500  0.83297500  0.17071200  1.0
  Ni  Ni8  1  0.99737500  0.49868700  0.49485900  1.0
  Ni  Ni9  1  0.16702500  0.33405100  0.17071200  1.0
  Ni  Ni10  1  0.66594900  0.83297500  0.17071200  1.0
  Ni  Ni11  1  0.66666700  0.33333300  0.04882700  1.0
  O  O12  1  0.14792700  0.85207300  0.90436300  1.0
  O  O13  1  0.00000000  0.00000000  0.76389400  1.0
  O  O14  1  0.14792700  0.29585500  0.90436300  1.0
  O  O15  1  0.70414500  0.85207300  0.90436300  1.0
  O  O16  1  0.81395200  0.18604800  0.56822600  1.0
  O  O17  1  0.97763200  0.48881600  0.76331200  1.0
  O  O18  1  0.66666700  0.33333300  0.42732700  1.0
  O  O19  1  0.51118400  0.02236800  0.76331200  1.0
  O  O20  1  0.66666700  0.33333300  0.90296400  1.0
  O  O21  1  0.81395200  0.62790300  0.56822600  1.0
  O  O22  1  0.37209700  0.18604800  0.56822600  1.0
  O  O23  1  0.51118400  0.48881600  0.76331200  1.0
  O  O24  1  0.48192500  0.51807500  0.24687700  1.0
  O  O25  1  0.63120900  0.81560400  0.41894100  1.0
  O  O26  1  0.18439600  0.36879100  0.41894100  1.0
  O  O27  1  0.33333300  0.66666700  0.10258000  1.0
  O  O28  1  0.33333300  0.66666700  0.56490400  1.0
  O  O29  1  0.48192500  0.96385000  0.24687700  1.0
  O  O30  1  0.03615000  0.51807500  0.24687700  1.0
  O  O31  1  0.18439600  0.81560400  0.41894100  1.0
  O  O32  1  0.30665700  0.15332900  0.09829100  1.0
  O  O33  1  0.84667100  0.69334300  0.09829100  1.0
  O  O34  1  0.00000000  0.00000000  0.23807700  1.0
  O  O35  1  0.84667100  0.15332900  0.09829100  1.0

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