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 OrderingNM |
Formation Energy / Atom-0.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density8.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrAg + Ag |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 64.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 129.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 166.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 269.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 269.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 292.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 292.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 166.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 76.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 142.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 104.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 115.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 115.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 346.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 64.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 139.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 162.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 227.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 137.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 137.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 192.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 227.1 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 292.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 104.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 279.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 320.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 64.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 139.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 69.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 205.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 320.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 307.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 69.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 162.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 174.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 91.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 238.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 91.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 166.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.5 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 292.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 128 | 90 | 0 | 0 | 0 |
128 | 123 | 90 | 0 | 0 | 0 |
90 | 90 | 182 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 89 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-109.8 | 115.9 | -3 | 0 | 0 | 0 |
115.9 | -109.8 | -3 | 0 | 0 | 0 |
-3 | -3 | 8.5 | 0 | 0 | 0 |
0 | 0 | 0 | 18.5 | 0 | 0 |
0 | 0 | 0 | 0 | 18.5 | 0 |
0 | 0 | 0 | 0 | 0 | 11.2 |
Shear Modulus GV48 GPa |
Bulk Modulus KV116 GPa |
Shear Modulus GR-13 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH116 GPa |
Elastic Anisotropy-23.06 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.4019 | 0.286 | 3 |
LiFeAs (mp-1008927) | 0.5535 | 0.296 | 3 |
ScCu2 (mp-1018149) | 0.0650 | 0.000 | 2 |
YbAg2 (mp-1008617) | 0.0372 | 0.021 | 2 |
ScAu2 (mp-1018148) | 0.1983 | 0.000 | 2 |
GdAg2 (mp-19783) | 0.1796 | 0.000 | 2 |
ZrPd2 (mp-1018102) | 0.1659 | 0.009 | 2 |
Sc (mp-601273) | 0.3801 | 0.128 | 1 |
Pr (mp-568938) | 0.3820 | 0.086 | 1 |
Pa (mp-62) | 0.4059 | 0.027 | 1 |
Pr (mp-1056311) | 0.2897 | 0.086 | 1 |
Sn (mp-55) | 0.2655 | 0.063 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ag |
Final Energy/Atom-4.7853 eV |
Corrected Energy-14.3558 eV
-14.3558 eV = -14.3558 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)