Final Magnetic Moment0.016 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-0.044 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. |
Density6.98 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 |
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> | 300.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 300.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 254.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 240.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 300.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 300.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 180.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 254.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 180.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 254.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 300.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 169.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 300.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 300.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 254.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 254.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 300.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 169.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 300.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 254.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 103.9 |
BN (mp-984) | <1 0 0> | <1 1 0> | 254.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 169.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 240.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 300.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 254.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 180.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 254.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 254.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 300.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 300.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 240.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 240.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 300.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 240.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 180.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 254.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 120.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 169.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 254.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 180.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 240.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 240.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 120.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 300.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
112 | 48 | 48 | 0 | -0 | 0 |
48 | 112 | 48 | 0 | 0 | 0 |
48 | 48 | 112 | 0 | -0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
-0 | 0 | -0 | 0 | 67 | 0 |
0 | 0 | 0 | 0 | 0 | 67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12 | -3.6 | -3.6 | 0 | 0 | 0 |
-3.6 | 12 | -3.6 | 0 | 0 | 0 |
-3.6 | -3.6 | 12 | 0 | 0 | 0 |
0 | 0 | 0 | 14.9 | 0 | 0 |
0 | 0 | 0 | 0 | 14.9 | 0 |
0 | 0 | 0 | 0 | 0 | 14.9 |
Shear Modulus GV53 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR69 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2Ga5 (mp-607225) | 0.5810 | 0.164 | 2 |
Li2Sn5 (mp-7924) | 0.5595 | 0.000 | 2 |
Mg6V (mp-1078138) | 0.0009 | 0.261 | 2 |
Hg5Pd2 (mp-30721) | 0.5830 | 0.037 | 2 |
Ti3In4 (mp-20433) | 0.5404 | 0.093 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Mo_pv |
Final Energy/Atom-2.6725 eV |
Corrected Energy-18.7073 eV
-18.7073 eV = -18.7073 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)