Final Magnetic Moment1.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.715 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density6.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgO + NiO |
Band Gap0.000 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
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.
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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] |
---|---|---|---|---|
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.009 | 163.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.009 | 217.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.009 | 101.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.010 | 279.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.018 | 31.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.019 | 194.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.019 | 248.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.025 | 101.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.025 | 163.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.030 | 23.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.034 | 240.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.035 | 139.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.040 | 256.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.040 | 217.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.041 | 248.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.046 | 31.1 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 0.049 | 225.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.049 | 217.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.051 | 279.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.054 | 209.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.055 | 310.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.056 | 147.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.065 | 310.7 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.067 | 167.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.076 | 279.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.077 | 341.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.078 | 202.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.081 | 101.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.082 | 69.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.084 | 341.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.084 | 55.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.088 | 23.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.089 | 163.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.092 | 194.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.093 | 248.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.096 | 194.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.097 | 101.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.097 | 318.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.102 | 124.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.103 | 93.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.104 | 101.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.104 | 209.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.106 | 233.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.109 | 155.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.112 | 318.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 0.115 | 279.3 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.117 | 217.5 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.120 | 124.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.122 | 110.6 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.125 | 240.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
174 | 78 | 80 | 4 | 0 | 0 |
78 | 174 | 80 | -4 | 0 | 0 |
80 | 80 | 375 | 0 | 0 | 0 |
4 | -4 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 4 |
0 | 0 | 0 | 0 | 4 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -3 | -1 | -3.1 | 0 | 0 |
-3 | 7.6 | -1 | 3.1 | 0 | 0 |
-1 | -1 | 3.1 | 0 | 0 | 0 |
-3.1 | 3.1 | 0 | 68.8 | 0 | 0 |
0 | 0 | 0 | 0 | 68.8 | -6.2 |
0 | 0 | 0 | 0 | -6.2 | 21.2 |
Shear Modulus GV48 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR120 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy4.22 |
Poisson's Ratio0.37 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv Ag O |
Final Energy/Atom-4.4501 eV |
Corrected Energy-21.7155 eV
Uncorrected energy = -17.8005 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 1.0 atoms) = -2.5410 eV
Corrected energy = -21.7155 eV
|
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)