Final Magnetic Moment0.001 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-0.291 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. |
Density5.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.909 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 176.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 125.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 176.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 370.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 317.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 141.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 324.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 142.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 132.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 237.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 282.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 324.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 259.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 158.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 300.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 265.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 333.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 300.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 158.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 309.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 324.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 141.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 312.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 317.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 123.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 88.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 132.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 312.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 264.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 132.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 47.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 194.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 335.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 88.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 282.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 335.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 176.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 221.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 229.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 309.4 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 187.5 |
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 |
---|---|---|---|
TlCu4S3 (mp-8159) | 0.2093 | 0.001 | 3 |
RbZn4P3 (mp-975140) | 0.1341 | 0.000 | 3 |
RbCu4S3 (mp-1025519) | 0.2271 | 0.000 | 3 |
KCu4Se3 (mp-10092) | 0.2006 | 0.014 | 3 |
RbCu4Se3 (mp-1078762) | 0.1877 | 0.000 | 3 |
TmBi2BrO4 (mp-546350) | 0.4384 | 0.000 | 4 |
ErBi2BrO4 (mp-546621) | 0.4388 | 0.000 | 4 |
HoBi2BrO4 (mp-546625) | 0.4443 | 0.000 | 4 |
DyBi2BrO4 (mp-552992) | 0.4424 | 0.000 | 4 |
YBi2BrO4 (mp-553243) | 0.4435 | 0.000 | 4 |
YCu2Bi2(SeO2)2 (mp-550306) | 0.5999 | 0.000 | 5 |
YFe2Bi2(SeO2)2 (mp-1022730) | 0.5840 | 0.180 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Zn As |
Final Energy/Atom-2.7901 eV |
Corrected Energy-22.3209 eV
Uncorrected energy = -22.3209 eV
Corrected energy = -22.3209 eV
|
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)