Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.772 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density3.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgF2 + LiF + AgF |
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 [82] |
HallI 4 |
Point Group4 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 155.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 219.5 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 234.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 312.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 116.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 258.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 156.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 175.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 175.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 292.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 243.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 351.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 324.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 135.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 206.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 297.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 175.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 243.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 175.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 351.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 78.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 206.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 297.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 58.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 219.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 312.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 291.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 216.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 258.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 216.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 219.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 216.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 297.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 258.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 189.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 216.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 258.6 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 234.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 324.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 175.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 206.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 135.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 219.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 135.1 |
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 |
---|---|---|---|
Li2TeO3 (mp-27231) | 0.5978 | 0.000 | 3 |
Li2FeF4 (mp-777130) | 0.6003 | 0.350 | 3 |
Zn3(AsO3)2 (mp-27580) | 0.5828 | 0.000 | 3 |
Ag3AsS3 (mp-555843) | 0.5556 | 0.021 | 3 |
Zn2SiO4 (mp-1020721) | 0.6034 | 0.111 | 3 |
LiCoSiO4 (mp-762221) | 0.5954 | 0.085 | 4 |
LiCuPO4 (mp-26477) | 0.5915 | 0.024 | 4 |
LiCuPO4 (mp-584660) | 0.6020 | 0.024 | 4 |
LiCoPO4 (mp-763060) | 0.5990 | 0.046 | 4 |
LiCuPO4 (mp-27048) | 0.5910 | 0.058 | 4 |
CuS2 (mp-684604) | 0.5544 | 0.100 | 2 |
CrN2 (mp-1015612) | 0.7490 | 0.559 | 2 |
GaTe (mp-10009) | 0.7455 | 0.000 | 2 |
C (mp-680372) | 0.6525 | 0.407 | 1 |
C (mp-568410) | 0.5485 | 0.507 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-3.6659 eV |
Corrected Energy-25.6614 eV
-25.6614 eV = -25.6614 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)