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-2.119 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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 ToLiF + AgF |
Band Gap1.271 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 0 0> | <0 1 1> | 207.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 36.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 146.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 207.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 183.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 254.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 124.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 313.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 292.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 313.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 256.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 137.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 78.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 215.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 219.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 292.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 166.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 166.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 109.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 256.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 332.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 156.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 124.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 83.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 256.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 156.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 156.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 332.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 254.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 254.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 352.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 292.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 293.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 183.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 183.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 219.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 183.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 166.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 183.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 156.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 215.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 234.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 146.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 290.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 176.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 124.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 293.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 282.1 |
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 |
---|---|---|---|
Cu3(OF)2 (mp-760179) | 0.5083 | 0.038 | 3 |
Na3NiO3 (mp-781774) | 0.6148 | 0.141 | 3 |
Na3MnO3 (mp-764563) | 0.5992 | 0.058 | 3 |
K2Zn3O4 (mp-28371) | 0.6192 | 0.000 | 3 |
Na3VO3 (mp-778022) | 0.5913 | 0.064 | 3 |
Ca2YSbO5 (mvc-6159) | 0.6316 | 0.164 | 4 |
NaLi3GeO4 (mp-561254) | 0.6100 | 0.000 | 4 |
NaLi3SiO4 (mp-559904) | 0.6561 | 0.000 | 4 |
Li6Ti2S6O (mp-770212) | 0.6359 | 0.051 | 4 |
CaMg3SiN4 (mp-1019579) | 0.6243 | 0.005 | 4 |
Cr3N4 (mp-1015065) | 0.6882 | 0.387 | 2 |
In4Se3 (mp-19932) | 0.7393 | 0.027 | 2 |
Sr2AlV2GaO7 (mvc-350) | 0.7275 | 0.325 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.7007 | 0.448 | 5 |
Li2PWO4F (mp-25728) | 0.7467 | 0.352 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.6985 | 0.000 | 5 |
Si (mp-644693) | 0.7223 | 0.415 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-4.0150 eV |
Corrected Energy-64.2403 eV
-64.2403 eV = -64.2403 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)