Final Magnetic Moment0.006 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-0.724 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. |
Density5.85 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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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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> | <1 0 0> | 151.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 151.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 213.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 52.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 151.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 272.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 151.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 209.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 272.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 90.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 332.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 157.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 241.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 85.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 299.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 209.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 128.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 171.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 209.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 42.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 211.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 314.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 60.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 272.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 151.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 256.5 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 299.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 299.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 256.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 209.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 342.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 272.0 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 261.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 128.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 209.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 171.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 171.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 151.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 256.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 56 | 56 | 0 | 0 | 0 |
56 | 109 | 56 | 0 | 0 | 0 |
56 | 56 | 109 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14 | -4.8 | -4.8 | 0 | 0 | 0 |
-4.8 | 14 | -4.8 | 0 | 0 | 0 |
-4.8 | -4.8 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 18.1 | 0 | 0 |
0 | 0 | 0 | 0 | 18.1 | 0 |
0 | 0 | 0 | 0 | 0 | 18.1 |
Shear Modulus GV44 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiZnAs (mp-9124) | 0.0000 | 0.000 | 3 |
MnSnAu (mp-22027) | 0.0000 | 0.832 | 3 |
LiMgP (mp-10178) | 0.0000 | 0.377 | 3 |
MnSnPt (mp-21418) | 0.0000 | 0.048 | 3 |
YSbPt (mp-4964) | 0.0000 | 0.000 | 3 |
Rb2Te (mp-441) | 0.0000 | 0.000 | 2 |
CdF2 (mp-241) | 0.0000 | 0.000 | 2 |
SnO2 (mp-12979) | 0.0000 | 0.246 | 2 |
Mg2Sn (mp-2343) | 0.0000 | 0.000 | 2 |
Si2Ru (mp-12874) | 0.0000 | 0.289 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 H |
Final Energy/Atom-4.4730 eV |
Corrected Energy-13.4191 eV
-13.4191 eV = -13.4191 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)