Final Magnetic Moment0.002 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-0.343 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.073 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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) | <0 0 1> | <0 0 1> | 303.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 285.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 319.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 319.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 239.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 191.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 239.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 319.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 319.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 239.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 335.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 335.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 319.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 287.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 335.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 143.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 335.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 239.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 303.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 271.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 319.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 335.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 239.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 207.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 16.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 383.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 207.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 239.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 16.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 127.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 335.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 111.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 63.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 16.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 255.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 271.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 111.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 111.8 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 239.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 159.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 303.6 |
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 |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.2469 | 0.001 | 3 |
TiNbS4 (mp-34289) | 0.2745 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.2139 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.2247 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1370 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.6729 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6727 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.6924 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.7069 | 0.065 | 4 |
NaLa6OsI12 (mp-569905) | 0.5618 | 0.000 | 4 |
MgI2 (mp-23205) | 0.0916 | 0.000 | 2 |
FeCl2 (mp-23229) | 0.0586 | 0.324 | 2 |
SnS2 (mp-1170) | 0.0545 | 0.000 | 2 |
HfS2 (mp-985829) | 0.0945 | 0.000 | 2 |
MnI2 (mp-28013) | 0.0910 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d I |
Final Energy/Atom-2.8981 eV |
Corrected Energy-26.0832 eV
-26.0832 eV = -26.0832 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)