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-0.287 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density9.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Ir |
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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 154.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 73.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 154.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 221.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 110.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 231.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 88.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 286.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 198.3 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 242.4 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 242.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 237.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 237.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 176.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 198.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 220.1 |
BN (mp-984) | <1 1 0> | <0 1 1> | 237.1 |
BN (mp-984) | <1 1 1> | <0 1 1> | 237.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 330.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 198.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 242.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 198.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 88.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 147.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 110.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 284.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 231.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 154.3 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 231.5 |
MoS2 (mp-1434) | <1 1 1> | <1 0 1> | 231.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 66.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 118.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 352.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 154.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 44.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 110.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 110.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 296.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 295.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 176.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 44.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 198.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 237.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 330.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 184.3 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 275.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 237.1 |
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 |
---|---|---|---|
LiReO3 (mp-8189) | 0.3968 | 0.075 | 3 |
MnSnO3 (mp-691106) | 0.3847 | 0.022 | 3 |
InBiO3 (mp-556892) | 0.3943 | 0.029 | 3 |
ZnGeO3 (mp-1020631) | 0.3557 | 0.107 | 3 |
CaSnS3 (mp-866845) | 0.4028 | 0.165 | 3 |
Li3MnNb4O12 (mp-782651) | 0.4264 | 0.185 | 4 |
CaLa2BiO6 (mvc-15176) | 0.4183 | 0.078 | 4 |
Li2FeWO6 (mp-776913) | 0.3943 | 0.086 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.3987 | 0.064 | 4 |
Mn2FeWO6 (mp-1078277) | 0.3822 | 0.115 | 4 |
CoTe2 (mp-1077715) | 0.3156 | 0.020 | 2 |
CoTe2 (mp-9945) | 0.3372 | 0.020 | 2 |
Te2Ir (mp-1551) | 0.2346 | 0.006 | 2 |
FeTe2 (mp-19880) | 0.3144 | 0.000 | 2 |
Cu2O3 (mp-771359) | 0.3908 | 0.000 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.5155 | 0.058 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.3909 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4097 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.3802 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.4970 | 0.031 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Ir |
Final Energy/Atom-5.3287 eV |
Corrected Energy-63.9441 eV
-63.9441 eV = -63.9441 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)