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-1.105 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaI2 + PbI2 |
Band Gap2.628 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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> | 305.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 254.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 256.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 288.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 125.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 254.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 305.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 254.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 216.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 203.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 216.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 288.8 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 216.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 307.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 203.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 305.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 305.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 251.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 216.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 203.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 152.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 254.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 203.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 203.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 305.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 288.8 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 305.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 307.6 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 144.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 152.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 229.1 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 125.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 152.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 152.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 51.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 152.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 254.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 114.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 114.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 254.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 125.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 256.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 254.1 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 288.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 114.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 152.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 152.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 216.6 |
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 |
---|---|---|---|
Ti5NbO12 (mp-758848) | 0.1018 | 0.034 | 3 |
Nb2NiO6 (mp-767921) | 0.1158 | 0.036 | 3 |
Ti5Nb2O14 (mp-758324) | 0.1129 | 0.037 | 3 |
Sr2CaI6 (mp-756131) | 0.1345 | 0.026 | 3 |
SrCa2I6 (mp-755684) | 0.0830 | 0.038 | 3 |
Ta2CrNO5 (mp-782717) | 0.2078 | 0.075 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2450 | 0.016 | 4 |
Ta2CrNO5 (mp-849938) | 0.2594 | 0.079 | 4 |
Ta2CrNO5 (mp-849666) | 0.2233 | 0.084 | 4 |
Ta2CrNO5 (mp-849504) | 0.2184 | 0.072 | 4 |
PbBr2 (mp-862868) | 0.1182 | 0.000 | 2 |
TiO2 (mp-2657) | 0.1185 | 0.037 | 2 |
TiO2 (mvc-6590) | 0.1305 | 0.037 | 2 |
SiO2 (mp-6947) | 0.1496 | 0.196 | 2 |
YbBr2 (mp-1071541) | 0.1095 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Pb_d I |
Final Energy/Atom-3.0736 eV |
Corrected Energy-18.4418 eV
-18.4418 eV = -18.4418 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)