Final Magnetic Moment0.071 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 / Atom0.102 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.102 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 202.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 284.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 210.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 191.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 284.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 191.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 117.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 148.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 114.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 57.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 121.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 121.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 172.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 164.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 243.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 153.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 338.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 164.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 216.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 175.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 202.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 229.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 284.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 344.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 325.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 338.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 325.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 121.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 284.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 344.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.3 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 117.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 57.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 70.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 67.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 338.1 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 76.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 210.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 153.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 54.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 338.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 164.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 281.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 229.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
46 | 50 | 66 | 0 | 0 | 0 |
50 | 52 | 50 | 0 | 0 | 0 |
66 | 50 | 46 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.7 | -73.6 | 62.7 | 0 | 0 | 0 |
-73.6 | 163.2 | -73.6 | 0 | 0 | 0 |
62.7 | -73.6 | 12.7 | 0 | 0 | 0 |
0 | 0 | 0 | 34.6 | 0 | 0 |
0 | 0 | 0 | 0 | 30.4 | 0 |
0 | 0 | 0 | 0 | 0 | 34.6 |
Shear Modulus GV17 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH52 GPa |
Elastic Anisotropy2.72 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnIn2W (mp-632623) | 0.3002 | 0.703 | 3 |
ThInAg2 (mp-862932) | 0.2709 | 0.000 | 3 |
Na2SrFe (mp-631880) | 0.3462 | 0.652 | 3 |
GdCdPd2 (mp-866034) | 0.3334 | 0.032 | 3 |
UAl2Cu (mp-1064586) | 0.3276 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.3813 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.3813 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.3813 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.3813 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.3813 | 0.028 | 4 |
YbGa (mp-396) | 0.0370 | 0.000 | 2 |
YbMg (mp-972352) | 0.1309 | 0.004 | 2 |
CeCd (mp-11291) | 0.1165 | 0.073 | 2 |
MnNi (mp-1797) | 0.0078 | 0.037 | 2 |
LaMg3 (mp-1094174) | 0.0873 | 0.000 | 2 |
Hg (mp-1017981) | 0.2143 | 0.001 | 1 |
Cu (mp-1010136) | 0.3129 | 0.036 | 1 |
Ca (mp-21) | 0.2033 | 0.024 | 1 |
V (mp-146) | 0.3276 | 0.000 | 1 |
Ba (mp-1096840) | 0.1178 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv |
Final Energy/Atom-6.2302 eV |
Corrected Energy-6.2302 eV
-6.2302 eV = -6.2302 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)