NiO
Traditional Materials TRAMP-ID: mp-1180047 · Space group: P6/mmm (#191)
Basic Information
Formula
NiO
MP-ID
mp-1180047
Elements
2
Sites
2
Density
4.8635
g/cm³
Volume
25.50
ų
Cell a
2.9248
Å
Cell b
2.9248
Å
Cell c
3.4423
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.88 | 3.4423 | 39.0 | (0,0,0,1) |
| 35.44 | 2.5330 | 100.0 | (1,0,-1,0) |
| 35.44 | 2.5330 | 50.0 | (1,-1,0,0) |
| 44.40 | 2.0402 | 38.1 | (1,0,-1,1) |
| 44.40 | 2.0402 | 19.1 | (1,-1,0,1) |
| 53.22 | 1.7211 | 13.9 | (0,0,0,2) |
| 63.63 | 1.4624 | 7.5 | (1,1,-2,0) |
| 63.63 | 1.4624 | 15.0 | (2,-1,-1,0) |
| 65.58 | 1.4236 | 27.1 | (1,0,-1,2) |
| 65.58 | 1.4236 | 13.6 | (1,-1,0,2) |
| 69.89 | 1.3460 | 4.9 | (1,1,-2,1) |
| 69.89 | 1.3460 | 9.8 | (2,-1,-1,1) |
| 74.99 | 1.2665 | 8.7 | (2,0,-2,0) |
| 74.99 | 1.2665 | 4.4 | (2,-2,0,0) |
| 80.87 | 1.1886 | 6.5 | (2,0,-2,1) |
| 80.87 | 1.1886 | 3.2 | (2,-2,0,1) |
| 84.42 | 1.1474 | 1.5 | (0,0,0,3) |
| 87.54 | 1.1145 | 5.7 | (1,1,-2,2) |
| 87.54 | 1.1145 | 11.3 | (2,-1,-1,2) |
Energy Properties
Formation Energy/atom
0.09571
eV/atom
Energy/atom
-5.26834
eV/atom
Energy above Hull
1.3138
eV/atom
Uncorrected Energy
-3.6543
eV/atom
Volume/atom
12.75
ų
c/a Ratio
1.1769
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9985
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.078370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.509
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1180047
Reference Citation
The crystal structure and related material properties of NiO were obtained from the Materials Project database (MP-ID: mp-1180047, 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_NiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92483936
_cell_length_b 2.92483936
_cell_length_c 3.44226200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998546
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiO
_chemical_formula_sum 'Ni1 O1'
_cell_volume 25.50225911
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.00000000 1.0
O O1 1 0.00000000 0.00000000 0.50000000 1.0
