Final Magnetic Moment0.047 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-0.113 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. |
Density3.42 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 0.000 | 100.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.000 | 130.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.001 | 163.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.001 | 184.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.001 | 14.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.002 | 72.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.003 | 130.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.003 | 72.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.004 | 184.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.004 | 163.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.005 | 260.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.006 | 274.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.007 | 130.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.008 | 202.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.008 | 184.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.008 | 101.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.009 | 216.9 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.009 | 245.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.011 | 245.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.011 | 81.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.012 | 81.8 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.012 | 163.6 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.012 | 100.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.012 | 115.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.014 | 163.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.015 | 163.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.016 | 61.3 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.017 | 75.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.018 | 25.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.020 | 72.3 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.022 | 25.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.027 | 143.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.028 | 163.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.031 | 163.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.031 | 122.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 0.034 | 125.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.036 | 163.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.036 | 75.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.037 | 57.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.038 | 81.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.039 | 163.6 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 0.040 | 306.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 0.042 | 286.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.043 | 224.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.047 | 231.3 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 0.050 | 286.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.061 | 184.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.064 | 115.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.064 | 81.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.069 | 130.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
50 | 37 | 37 | 0 | 0 | 0 |
37 | 50 | 37 | 0 | 0 | 0 |
37 | 37 | 50 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
51.8 | -21.9 | -21.9 | 0 | 0 | 0 |
-21.9 | 51.8 | -21.9 | 0 | 0 | 0 |
-21.9 | -21.9 | 51.8 | 0 | 0 | 0 |
0 | 0 | 0 | 25.6 | 0 | 0 |
0 | 0 | 0 | 0 | 25.6 | 0 |
0 | 0 | 0 | 0 | 0 | 25.6 |
Shear Modulus GV26 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR41 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy4.71 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm2AgRh (mp-972530) | 0.0000 | 0.028 | 3 |
Na2TiAu (mp-631554) | 0.0000 | 0.825 | 3 |
KFeTc2 (mp-631396) | 0.0000 | 1.417 | 3 |
Sc2OsPt (mp-862364) | 0.0000 | 0.000 | 3 |
PmSbAu2 (mp-862953) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
K3W (mp-973446) | 0.0000 | 1.504 | 2 |
LaHg (mp-734) | 0.0000 | 0.000 | 2 |
BaZn (mp-902) | 0.0000 | 0.002 | 2 |
InRh (mp-899) | 0.0000 | 0.000 | 2 |
BeCo (mp-2773) | 0.0000 | 0.000 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Mg_pv |
Final Energy/Atom-4.1440 eV |
Corrected Energy-8.2880 eV
-8.2880 eV = -8.2880 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)