Ni2O3

Traditional Materials TRA

MP-ID: mp-1043875 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ni2O3

MP-ID

mp-1043875

Elements

Sites

Density

5.3494

g/cm³

Volume

205.35

Å³

Cell a

2.9028

Cell b

5.0657

Cell c

14.5766

α Angle

90.00

β Angle

90.00

γ Angle

106.65

Space Group

Cmcm

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
12.14	7.2883	100.0	(0,0,2)
18.28	4.8533	5.9	(0,1,0)
19.28	4.6048	28.6	(0,1,1)
22.00	4.0396	3.4	(0,1,2)
24.43	3.6442	12.5	(0,0,4)
25.95	3.4338	4.6	(0,1,3)
30.68	2.9141	7.8	(0,1,4)
32.78	2.7318	29.6	(1,0,1)
34.52	2.5983	14.7	(1,0,2)
35.94	2.4991	60.4	(0,1,5)
37.05	2.4266	17.2	(0,2,0)
37.25	2.4137	13.5	(1,0,3)
37.58	2.3937	1.5	(0,2,1)
39.13	2.3024	5.1	(0,2,2)
40.82	2.2108	16.6	(1,0,4)
41.57	2.1725	10.3	(0,1,6)
41.60	2.1710	4.6	(0,2,3)
41.81	2.1607	5.4	(1,1,0)
42.29	2.1373	36.5	(1,1,1)
43.70	2.0716	35.2	(1,1,2)
45.97	1.9743	34.7	(1,1,3)
47.51	1.9137	19.6	(0,1,7)
48.83	1.8651	1.6	(0,2,5)
49.01	1.8585	7.3	(1,1,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.76316

eV/atom

Energy/atom

-6.04399

eV/atom

Energy above Hull

0.2138

eV/atom

Uncorrected Energy

-4.6154

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

5.0216

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.6486

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.046990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.524

Family

Binary Alloy

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaachkgm aaaeabyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043875

Reference Citation

The crystal structure and related material properties of Ni2O3 were obtained from the Materials Project database (MP-ID: mp-1043875, 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_Ni2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.90275800
_cell_length_b   5.06564984
_cell_length_c   14.57660900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.64936184
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2O3
_chemical_formula_sum   'Ni8 O12'
_cell_volume   205.35368662
_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  0.86335500  0.72671200  0.04674700  1.0
  Ni  Ni1  1  0.13664300  0.27328700  0.95325300  1.0
  Ni  Ni2  1  0.86335500  0.72671200  0.45325300  1.0
  Ni  Ni3  1  0.13664300  0.27328700  0.54674700  1.0
  Ni  Ni4  1  0.40602200  0.81204300  0.63537400  1.0
  Ni  Ni5  1  0.59397800  0.18795700  0.36462700  1.0
  Ni  Ni6  1  0.59397800  0.18795700  0.13537300  1.0
  Ni  Ni7  1  0.40602200  0.81204300  0.86462600  1.0
  O  O8  1  0.49999900  0.00000000  0.50000000  1.0
  O  O9  1  0.49999900  0.00000000  0.00000000  1.0
  O  O10  1  0.03174600  0.06349300  0.84338400  1.0
  O  O11  1  0.96825400  0.93650700  0.15661700  1.0
  O  O12  1  0.96825400  0.93650700  0.34338300  1.0
  O  O13  1  0.03174600  0.06349300  0.65661700  1.0
  O  O14  1  0.78026900  0.56054000  0.92261800  1.0
  O  O15  1  0.21973000  0.43946100  0.07738200  1.0
  O  O16  1  0.21973000  0.43946100  0.42261800  1.0
  O  O17  1  0.78026900  0.56054000  0.57738200  1.0
  O  O18  1  0.32528800  0.65057600  0.75000000  1.0
  O  O19  1  0.67471000  0.34942300  0.25000000  1.0

Get direct link