Final Magnetic Moment13.446 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.482 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density17.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 298.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 298.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 249.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 134.5 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 233.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 59.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 298.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 178.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 178.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 233.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 59.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 268.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 280.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 134.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 310.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 238.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 155.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 251.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 178.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 217.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 178.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 217.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 298.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 268.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 298.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 178.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 310.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 155.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 217.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 287.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 249.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 155.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 186.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 298.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 202.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 298.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 181.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 202.0 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 201.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 280.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 178.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 155.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 233.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 217.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 217.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 233.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 186.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 342.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 249.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 280.1 |
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 |
---|---|---|---|
UPt (mp-542817) | 0.5036 | 0.022 | 2 |
BiPd (mp-23206) | 0.5968 | 0.010 | 2 |
TlF (mp-558134) | 0.7491 | 0.005 | 2 |
SrIn (mp-655461) | 0.7451 | 0.000 | 2 |
LaSe2 (mp-28223) | 0.6768 | 0.134 | 2 |
UOF4 (mp-17004) | 0.7439 | 0.097 | 3 |
HoGa2Pd (mp-982511) | 0.6691 | 0.000 | 3 |
TlSbSe2 (mp-567318) | 0.7167 | 0.000 | 3 |
TmGa2Pd (mp-11392) | 0.6969 | 0.000 | 3 |
TbGa2Pd (mp-972423) | 0.6633 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points36 |
U Values-- |
PseudopotentialsVASP PAW: Ir U |
Final Energy/Atom-10.5626 eV |
Corrected Energy-169.0021 eV
-169.0021 eV = -169.0021 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)