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-2.933 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.164 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaO + Y3Sb5O12 + Y2O3 |
Band Gap2.949 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) | <1 0 0> | <1 0 0> | 191.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 267.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 305.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 267.5 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 100.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 305.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 152.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 122.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 343.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 200.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 114.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 152.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 305.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 114.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 343.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 38.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 100.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 152.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 100.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 229.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 267.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 343.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 205.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 191.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 343.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 191.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 191.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 76.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 191.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 343.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 245.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 305.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 105.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 267.5 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 267.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 286.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 305.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 245.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 305.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 105.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 210.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 305.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 191.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 191.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 191.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 267.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 191.1 |
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 |
---|---|---|---|
LiAg2F4 (mp-762029) | 0.5660 | 0.038 | 3 |
Li5NiO4 (mp-779850) | 0.5589 | 0.091 | 3 |
Li2AgF4 (mp-760781) | 0.5720 | 0.038 | 3 |
LiMnF3 (mp-773560) | 0.5847 | 0.071 | 3 |
Cu3SbS3 (mp-17691) | 0.5345 | 0.019 | 3 |
Li2MnOF3 (mp-765036) | 0.6064 | 0.091 | 4 |
LiNiPO4 (mp-762072) | 0.6169 | 0.097 | 4 |
Nb2Zn2SnO8 (mvc-8) | 0.6654 | 0.052 | 4 |
Mg2Nb2BiO8 (mvc-13297) | 0.6550 | 0.120 | 4 |
SrLi2CrN3 (mp-629430) | 0.6100 | 0.000 | 4 |
Cu11S16 (mp-675278) | 0.6704 | 0.237 | 2 |
LiP5 (mp-32760) | 0.7367 | 0.099 | 2 |
LiP5 (mp-2412) | 0.7036 | 0.013 | 2 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.7097 | 0.092 | 5 |
Sr2AlCu2NiO7 (mvc-864) | 0.7346 | 0.145 | 5 |
Sr2AlGaCu2O7 (mvc-10745) | 0.7341 | 0.094 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Y_sv Sb O |
Final Energy/Atom-6.9149 eV |
Corrected Energy-131.4911 eV
-131.4911 eV = -124.4682 eV (uncorrected energy) - 7.0229 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)