Final Magnetic Moment0.076 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-1.782 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density4.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiAgF4 + AgF2 |
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 MauguinP421m [113] |
HallP 4 2ab |
Point Group42m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 335.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 193.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 121.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 266.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 217.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 225.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 314.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 284.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 151.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 290.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 121.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 169.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 55.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 279.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 193.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 279.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 290.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 314.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 284.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 217.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 201.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 266.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 142.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 363.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 150.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 217.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 145.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 217.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 213.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 225.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 213.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 201.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 169.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 213.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 213.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 217.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 338.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 151.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 266.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 145.2 |
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 |
---|---|---|---|
CrWO4 (mp-18785) | 0.0869 | 0.000 | 3 |
LiVF4 (mp-776513) | 0.1445 | 0.008 | 3 |
CrIrO4 (mp-769670) | 0.1206 | 0.000 | 3 |
MnCoO4 (mp-761556) | 0.1377 | 0.306 | 3 |
CrSbO4 (mp-774944) | 0.1366 | 0.000 | 3 |
LiFe2OF5 (mp-779997) | 0.2532 | 0.023 | 4 |
LiV3(OF3)2 (mp-868491) | 0.1857 | 0.000 | 4 |
LiFe2OF5 (mp-779300) | 0.2427 | 0.244 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2170 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2323 | 0.065 | 4 |
FeF2 (mp-556911) | 0.1290 | 0.000 | 2 |
WO2 (mvc-6930) | 0.0939 | 0.030 | 2 |
MoO2 (mp-510536) | 0.1108 | 0.000 | 2 |
MoO2 (mp-566458) | 0.1165 | 0.000 | 2 |
WO2 (mp-19372) | 0.0876 | 0.030 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-3.5703 eV |
Corrected Energy-69.8098 eV
Uncorrected energy = -64.2658 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -69.8098 eV
|
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)