Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.037 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density6.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.414 eVIn 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. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Group3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.002 | 160.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.005 | 320.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.008 | 50.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.008 | 35.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.009 | 195.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.029 | 50.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.031 | 71.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.033 | 151.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.036 | 277.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.039 | 226.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.050 | 213.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.055 | 176.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.064 | 123.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.064 | 277.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.064 | 89.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.065 | 123.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.070 | 267.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.074 | 160.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.076 | 302.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.085 | 89.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.086 | 92.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.090 | 50.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.091 | 142.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.092 | 35.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.092 | 201.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.096 | 215.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.100 | 123.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.101 | 231.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.104 | 277.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.104 | 89.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.105 | 151.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.113 | 201.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.124 | 338.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.127 | 176.3 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.127 | 176.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.128 | 195.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.129 | 226.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.130 | 320.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.133 | 226.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.136 | 160.3 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.137 | 176.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.148 | 226.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.150 | 215.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.152 | 92.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.155 | 160.3 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 0.155 | 215.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.155 | 124.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.162 | 100.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.163 | 125.9 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.170 | 160.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
274 | 170 | 170 | 0 | 0 | 0 |
170 | 274 | 170 | 0 | 0 | 0 |
170 | 170 | 274 | 0 | 0 | 0 |
0 | 0 | 0 | 83 | 0 | 0 |
0 | 0 | 0 | 0 | 83 | 0 |
0 | 0 | 0 | 0 | 0 | 83 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7 | -2.7 | -2.7 | 0 | 0 | 0 |
-2.7 | 7 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Shear Modulus GV71 GPa |
Bulk Modulus KV204 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR204 GPa |
Shear Modulus GVRH69 GPa |
Bulk Modulus KVRH204 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.35 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.07 | 0.00 | 0.00 |
0.00 | 5.07 | -0.00 |
0.00 | -0.00 | 5.07 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.41 | -0.02 | -0.02 |
-0.02 | 14.41 | 0.02 |
-0.02 | 0.02 | 14.41 |
Polycrystalline dielectric constant
εpoly∞
5.07
|
Polycrystalline dielectric constant
εpoly
14.41
|
Refractive Index n2.25 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U2PS (mp-37297) | 0.0004 | 0.000 | 3 |
LiSmSe2 (mp-35388) | 0.0163 | 0.000 | 3 |
LiNdS2 (mp-36791) | 0.0171 | 0.021 | 3 |
LiNdSe2 (mp-37605) | 0.0098 | 0.007 | 3 |
GaCuSe2 (mp-38505) | 0.0150 | 0.236 | 3 |
Mg30NiCO32 (mp-1098942) | 0.1263 | 0.176 | 4 |
LiNi5O5F (mp-765891) | 0.1002 | 0.155 | 4 |
LiNi3O3F (mp-765309) | 0.1042 | 0.070 | 4 |
Mg30NiCO32 (mp-1098940) | 0.1258 | 0.215 | 4 |
Mg30FeBO32 (mp-1037420) | 0.1270 | 0.163 | 4 |
FeO (mp-18905) | 0.0000 | 0.465 | 2 |
MnO (mp-19006) | 0.0000 | 0.000 | 2 |
NdO (mp-754545) | 0.0000 | 0.078 | 2 |
CrO (mp-19091) | 0.0000 | 1.951 | 2 |
VO (mp-19184) | 0.0000 | 0.017 | 2 |
K (mp-998881) | 0.1681 | 0.120 | 1 |
Bi (mp-567597) | 0.1721 | 0.046 | 1 |
Te (mp-10654) | 0.0736 | 0.047 | 1 |
U (mp-1056699) | 0.1707 | 0.166 | 1 |
S (mp-10869) | 0.1696 | 0.626 | 1 |
Explore more synthesis descriptions for materials of composition NiO.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv O |
Final Energy/Atom-4.9681 eV |
Corrected Energy-26.3285 eV
Uncorrected energy = -19.8725 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -26.3285 eV
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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)