Final Magnetic Moment1.987 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-1.783 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.215 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. |
Density2.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2S3 + CaS |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 299.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 299.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 199.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 299.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 272.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 272.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 250.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 272.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 118.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 250.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 299.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 250.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 326.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 272.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 272.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 272.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 99.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 326.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 217.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 326.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 272.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 272.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 250.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 272.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 217.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 272.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 272.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 272.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 326.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 217.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 250.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 299.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 326.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 108.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 108.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 217.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 250.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 272.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 250.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 299.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 163.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 118.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 217.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 217.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 108.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 272.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca(VS2)2 (mvc-11260) | 0.1883 | 0.240 | 3 |
Mg(VS2)2 (mvc-14048) | 0.2774 | 0.117 | 3 |
Y(VS2)2 (mvc-16728) | 0.1722 | 0.265 | 3 |
Y(CrS2)2 (mvc-16734) | 0.2494 | 0.193 | 3 |
Y(TiS2)2 (mvc-16741) | 0.2093 | 0.271 | 3 |
Li2Cr3BiO8 (mp-770616) | 0.2953 | 0.021 | 4 |
LiAlVO4 (mp-769644) | 0.2932 | 0.035 | 4 |
MgMn3(CuO4)2 (mp-652548) | 0.2934 | 0.006 | 4 |
LiCrFeO4 (mp-774130) | 0.2953 | 0.053 | 4 |
Li2Cr3CuO8 (mp-780873) | 0.2876 | 0.067 | 4 |
Co3O4 (mp-559191) | 0.3620 | 0.000 | 2 |
FeP4 (mp-570553) | 0.3638 | 0.000 | 2 |
In3S4 (mp-556597) | 0.3727 | 0.048 | 2 |
Co3O4 (mp-18748) | 0.3536 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.3813 | 0.000 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3854 | 0.131 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3787 | 0.081 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.3839 | 0.081 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.3816 | 0.062 | 5 |
Li4Ti3Cr2Fe3O16 (mp-771902) | 0.3830 | 0.058 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ti_pv S |
Final Energy/Atom-6.3079 eV |
Corrected Energy-93.6178 eV
-93.6178 eV = -88.3102 eV (uncorrected energy) - 5.3077 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)