Final Magnetic Moment0.002 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-1.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.135 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(AgO2)2 |
Band Gap0.821 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 246.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 293.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 294.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 293.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 331.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 147.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 110.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 103.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 331.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 103.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 331.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 331.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 207.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 293.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 184.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 293.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 293.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 331.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 246.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 110.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 184.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 184.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 293.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 246.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 293.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 220.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 257.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 110.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 293.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 184.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 257.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 207.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 184.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 146.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 220.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 184.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 220.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 293.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 207.6 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 207.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 293.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 184.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 294.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 184.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sc(CuO2)2 (mp-754841) | 0.3392 | 0.106 | 3 |
Cd(AgO2)2 (mp-754454) | 0.4046 | 0.025 | 3 |
Mg(CuO2)2 (mvc-5884) | 0.1337 | 0.018 | 3 |
Zn(CuO2)2 (mvc-5897) | 0.2362 | 0.000 | 3 |
LiP5 (mp-2412) | 0.7120 | 0.014 | 2 |
PdSe2 (mp-2418) | 0.7467 | 0.000 | 2 |
Ag3O4 (mp-1605) | 0.7283 | 0.000 | 2 |
Cu8O7 (mp-32905) | 0.7307 | 0.066 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ag O |
Final Energy/Atom-4.7424 eV |
Corrected Energy-72.0118 eV
-72.0118 eV = -66.3934 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)