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 OrderingNon-magnetic |
Formation Energy / Atom-1.122 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. |
Density7.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.136 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 254.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 115.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 207.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 165.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 331.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 331.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 115.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.9 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 230.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 248.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 290.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 92.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 276.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 254.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 124.4 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 254.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 248.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 276.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 290.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 331.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 331.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 331.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 115.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 145.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 265.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 276.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 248.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 265.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 124.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 145.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 290.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 290.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 124.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 82.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 207.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 230.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 276.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 276.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 248.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 165.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 207.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 248.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 265.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 124.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 290.3 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 230.0 |
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 |
---|---|---|---|
Nb2Zn2NiO8 (mvc-493) | 0.6170 | 0.025 | 4 |
Li11V6O5F19 (mp-779345) | 0.5947 | 0.079 | 4 |
Li3VOF5 (mp-765453) | 0.5680 | 0.018 | 4 |
KLiSb3O8 (mp-767674) | 0.6085 | 0.090 | 4 |
Li11V6O5F19 (mp-780480) | 0.6312 | 0.081 | 4 |
WO2 (mvc-6375) | 0.6935 | 0.139 | 2 |
V5O9 (mp-746809) | 0.7202 | 0.013 | 2 |
V7O13 (mp-715598) | 0.6968 | 0.024 | 2 |
V5O9 (mp-558587) | 0.6827 | 0.015 | 2 |
V5O9 (mp-714932) | 0.6741 | 0.023 | 2 |
Li5Mn3F14 (mp-763802) | 0.6037 | 0.057 | 3 |
Mn6O5F7 (mp-764079) | 0.6225 | 0.066 | 3 |
Mn6O5F7 (mp-764596) | 0.5943 | 0.064 | 3 |
Mn6O5F7 (mp-779882) | 0.5380 | 0.079 | 3 |
Fe2TeO5 (mp-649165) | 0.6286 | 0.011 | 3 |
Li4SbTe2WO12 (mp-765930) | 0.6813 | 0.084 | 5 |
Li2VH2OF5 (mp-868263) | 0.7363 | 0.064 | 5 |
Li4NbCr(WO6)2 (mp-769739) | 0.7257 | 0.023 | 5 |
Ba3LiTi5Nb3O21 (mp-686745) | 0.7339 | 0.017 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.7403 | 0.047 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Ag Hg Te O |
Final Energy/Atom-4.6219 eV |
Corrected Energy-192.4887 eV
-192.4887 eV = -175.6338 eV (uncorrected energy) - 16.8550 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)