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-2.122 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgF + LiF |
Band Gap1.769 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 229.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 306.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 261.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 344.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 65.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 227.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 326.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 195.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 171.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 261.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 306.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 326.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 151.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 227.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 227.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 227.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 227.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 227.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 85.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 65.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 230.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 227.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 267.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 257.6 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 85.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 307.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 267.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 195.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 261.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 203.5 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 230.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 76.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 195.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 229.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 306.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 267.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 344.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 230.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 65.3 |
Al (mp-134) | <1 1 0> | <0 1 1> | 227.1 |
Al (mp-134) | <1 1 1> | <0 1 1> | 227.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 306.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 257.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 217.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 307.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 257.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 65.3 |
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 |
---|---|---|---|
CaSnS3 (mp-866941) | 0.4358 | 0.083 | 3 |
NaBeO2 (mp-753443) | 0.5723 | 0.126 | 3 |
ZnSiN2 (mp-1029763) | 0.5379 | 0.460 | 3 |
NaVN2 (mp-1029711) | 0.4467 | 0.000 | 3 |
Ag2WS4 (mp-990091) | 0.5529 | 0.068 | 3 |
K2Li2TiO4 (mp-762240) | 0.4715 | 0.011 | 4 |
TaTl2AgS4 (mp-558241) | 0.5531 | 0.000 | 4 |
NaPr4I7N2 (mp-570548) | 0.5994 | 0.000 | 4 |
K2Li2FeO4 (mp-25751) | 0.5961 | 0.057 | 4 |
BaFe2S2O (mp-1095213) | 0.5683 | 0.000 | 4 |
In4Te3 (mp-617281) | 0.7415 | 0.000 | 2 |
PbS (mp-1078944) | 0.6692 | 0.169 | 2 |
Sr2AlCoCu2O7 (mvc-812) | 0.7300 | 0.080 | 5 |
Sr2AlCu2NiO7 (mvc-864) | 0.6405 | 0.145 | 5 |
Sr2AlGaCu2O7 (mvc-10745) | 0.6486 | 0.094 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.6898 | 0.108 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-4.0175 eV |
Corrected Energy-64.2798 eV
-64.2798 eV = -64.2798 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)