Ni3O4

Traditional Materials TRA

MP-ID: mp-656887 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ni3O4

MP-ID

mp-656887

Elements

Sites

Density

5.7441

g/cm³

Volume

138.81

Å³

Cell a

5.0551

Cell b

5.8074

Cell c

5.7049

α Angle

60.55

β Angle

90.00

γ Angle

105.48

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
18.43	4.8132	99.6	(0,1,0)
18.44	4.8116	99.4	(1,0,0)
21.75	4.0865	42.4	(1,-1,0)
30.02	2.9770	16.6	(1,1,0)
31.36	2.8524	17.4	(0,1,2)
36.26	2.4777	10.1	(1,-2,0)
36.27	2.4770	10.1	(2,-1,0)
36.61	2.4546	9.9	(0,2,2)
36.62	2.4540	9.9	(1,1,2)
36.63	2.4534	9.9	(1,-1,-2)
36.63	2.4532	9.9	(0,0,2)
37.37	2.4066	46.7	(0,2,0)
37.38	2.4058	46.7	(2,0,0)
38.48	2.3394	40.3	(1,-2,-2)
38.49	2.3386	40.2	(1,0,2)
43.95	2.0602	100.0	(1,2,2)
43.98	2.0590	99.8	(1,0,-2)
44.33	2.0433	97.1	(2,-2,0)
47.12	1.9288	2.8	(1,2,0)
47.13	1.9285	2.8	(2,1,0)
48.66	1.8711	2.3	(1,-3,-2)
48.68	1.8703	2.3	(2,-2,-2)
48.69	1.8702	2.3	(2,0,2)
48.69	1.8700	2.3	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.04675

eV/atom

Energy/atom

-6.35136

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.6302

eV/atom

Volume/atom

9.91

Å³

c/a Ratio

1.1286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0026

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.057650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.653

Family

Binary Alloy

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (6)

aaadjqfx aaadodlk aaadtysv aaaekywr aaaeqdrt aaafbefb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-656887

Reference Citation

The crystal structure and related material properties of Ni3O4 were obtained from the Materials Project database (MP-ID: mp-656887, 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_Ni3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05507343
_cell_length_b   5.80735263
_cell_length_c   5.70487547
_cell_angle_alpha   60.54613682
_cell_angle_beta   89.99538855
_cell_angle_gamma   105.48140810
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3O4
_chemical_formula_sum   'Ni6 O8'
_cell_volume   138.80680474
_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
  Ni  Ni0  1  0.00000300  0.00000928  -0.00000074  1.0
  Ni  Ni1  1  0.00001696  0.00000515  0.50000650  1.0
  Ni  Ni2  1  0.50001540  0.50003836  0.74997787  1.0
  Ni  Ni3  1  0.50000947  0.50004402  0.24997590  1.0
  Ni  Ni4  1  0.00000430  0.49998655  0.50000552  1.0
  Ni  Ni5  1  0.00000876  0.49999426  0.00001308  1.0
  O  O6  1  0.79371419  0.29373381  0.35326716  1.0
  O  O7  1  0.79371409  0.29373046  0.85326750  1.0
  O  O8  1  0.20630874  0.70628147  0.14671974  1.0
  O  O9  1  0.20630181  0.70628945  0.64671592  1.0
  O  O10  1  0.77223120  0.72766513  0.88609904  1.0
  O  O11  1  0.77223234  0.72766538  0.38609898  1.0
  O  O12  1  0.22772446  0.27227867  0.61392440  1.0
  O  O13  1  0.22772327  0.27227900  0.11392513  1.0

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