material

Ni3O4

ID:

mp-656887

DOI:

10.17188/1268317


Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.802 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.022 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.55 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ni3O4
Band Gap
0.382 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.002 95.8
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.008 138.7
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.010 138.7
InSb (mp-20012) <1 0 0> <1 0 1> 0.011 220.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.013 47.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.013 47.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.014 119.8
CdTe (mp-406) <1 0 0> <1 0 1> 0.017 220.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.023 143.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.032 165.6
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.036 69.4
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.037 138.7
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.042 277.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.042 99.5
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.052 277.4
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.058 263.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.059 138.7
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.061 121.4
AlN (mp-661) <0 0 1> <1 0 0> 0.068 119.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.075 215.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.080 215.6
SiC (mp-7631) <1 0 0> <1 0 1> 0.080 331.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.081 215.6
WS2 (mp-224) <1 1 1> <1 0 0> 0.082 239.5
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.089 248.7
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.090 190.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.094 95.8
C (mp-48) <1 0 0> <0 1 0> 0.096 190.7
C (mp-66) <1 1 0> <1 0 0> 0.097 71.9
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.102 277.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.104 215.6
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.113 207.0
C (mp-66) <1 0 0> <1 1 0> 0.116 207.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.117 149.2
WS2 (mp-224) <1 0 1> <1 1 0> 0.117 325.3
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.118 165.6
BN (mp-984) <1 1 0> <1 0 0> 0.123 167.7
LiF (mp-1138) <1 0 0> <1 1 0> 0.128 118.3
Al (mp-134) <1 1 0> <0 1 0> 0.129 69.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.136 95.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.137 287.5
Mg (mp-153) <1 0 0> <1 0 1> 0.138 165.6
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.141 110.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.143 207.0
C (mp-66) <1 1 1> <1 1 0> 0.152 88.7
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.152 88.7
Au (mp-81) <1 1 0> <0 0 1> 0.152 49.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.154 119.8
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.158 190.7
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.160 329.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 97 100 0 0 0
97 249 77 0 0 0
100 77 320 0 0 0
0 0 0 77 0 0
0 0 0 0 73 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.1 -1.6 0 0 0
-2.1 5 -0.5 0 0 0
-1.6 -0.5 3.7 0 0 0
0 0 0 13 0 0
0 0 0 0 13.8 0
0 0 0 0 0 12.4
Shear Modulus GV
80 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
48
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv O
Final Energy/Atom
-4.7692 eV
Corrected Energy
-42.6859 eV
-42.6859 eV = -33.3847 eV (uncorrected energy) - 6.4920 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Pourbaix app compounds

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)