Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.336 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.336 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + C + Ag |
Band Gap3.802 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 [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 253.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 163.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 325.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 149.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 273.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 224.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 286.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 325.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 250.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 224.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 144.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 163.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 187.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 144.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 313.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 273.2 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 224.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 273.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 325.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 273.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 361.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 286.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 144.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 325.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 245.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 313.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 149.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 273.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 224.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 108.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 187.8 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 250.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 286.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 289.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 204.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 253.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 122.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 163.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 286.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 289.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 253.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 299.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 313.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CIN (mp-30068) | 0.5276 | 0.504 | 3 |
CuCN (mp-35308) | 0.1316 | 0.230 | 3 |
AuCN (mp-29196) | 0.2510 | 0.242 | 3 |
HCN (mp-644385) | 0.5338 | 0.460 | 3 |
La2AlIn (mp-1096316) | 0.4415 | 2.490 | 3 |
OsN2 (mp-973935) | 0.6915 | 0.046 | 2 |
BeC2 (mp-1001023) | 0.6159 | 0.962 | 2 |
H2 (mp-754417) | 0.7063 | 0.000 | 1 |
Sr (mp-1056418) | 0.6264 | 1.400 | 1 |
Ir (mp-1060567) | 0.7063 | 3.781 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag C N |
Final Energy/Atom-6.3347 eV |
Corrected Energy-19.0041 eV
-19.0041 eV = -19.0041 eV (uncorrected energy)
|
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)