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-2.551 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.188 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(AgO2)2 + CaO + Y2O3 |
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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 207.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 276.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 311.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 196.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 270.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 96.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 311.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 270.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 138.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 242.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 345.8 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 258.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 289.4 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 277.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 172.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 270.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 96.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 90.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 311.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 270.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 96.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 270.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 172.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 96.5 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 129.1 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 133.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 69.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 172.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 270.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 289.4 |
YVO4 (mp-19133) | <1 1 1> | <1 1 -1> | 258.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 311.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 270.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 34.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 172.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 270.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 96.5 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 270.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 345.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 270.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 270.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 276.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 242.0 |
BN (mp-984) | <1 1 1> | <0 1 0> | 270.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 276.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 345.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 69.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 172.9 |
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 |
---|---|---|---|
Sm2Co2O5 (mp-1076063) | 0.4423 | 0.455 | 3 |
Mg2Co2O5 (mp-1076088) | 0.4507 | 0.174 | 3 |
Sm2Mn2O5 (mp-1076289) | 0.2386 | 0.376 | 3 |
Sm2Fe2O5 (mp-1076463) | 0.4249 | 0.115 | 3 |
La2Mn2O5 (mp-1099627) | 0.3284 | 0.095 | 3 |
Ca2YMoO5 (mvc-5990) | 0.3056 | 0.305 | 4 |
Ca2YWO5 (mvc-5817) | 0.3025 | 0.368 | 4 |
Li4FeO3F (mp-777324) | 0.5610 | 0.118 | 4 |
Ag5Hg4P8Cl5 (mp-568540) | 0.5435 | 0.000 | 4 |
La7SmMn8O20 (mp-1099865) | 0.3146 | 0.105 | 4 |
Sr4N3 (mp-685023) | 0.7254 | 0.191 | 2 |
Rh3S4 (mp-29841) | 0.6545 | 0.000 | 2 |
P4Ru (mp-27173) | 0.7258 | 0.000 | 2 |
MnP4 (mp-569522) | 0.7293 | 0.000 | 2 |
Tl4S3 (mp-2753) | 0.6752 | 0.009 | 2 |
La3SmCr2(FeO5)2 (mp-1076194) | 0.4506 | 0.198 | 5 |
La7SmMn7CuO20 (mp-1076513) | 0.5412 | 0.149 | 5 |
La7SmMn6(FeO10)2 (mp-1076797) | 0.4697 | 0.130 | 5 |
La7SmMn7FeO20 (mp-1099704) | 0.3841 | 0.118 | 5 |
La6Sm2Cr3(FeO4)5 (mp-1099892) | 0.5389 | 0.169 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Y_sv Ag O |
Final Energy/Atom-6.3867 eV |
Corrected Energy-121.8308 eV
Uncorrected energy = -114.9608 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -121.8308 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)