Final Magnetic Moment0.000 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. |
Density5.13 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 ClassificationSM*
|
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] |
---|---|---|---|---|
Si (mp-149) | <1 0 0> | <1 0 0> | 0.000 | 239.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.000 | 239.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.000 | 191.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.001 | 191.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.002 | 95.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.002 | 203.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.006 | 203.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.007 | 248.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.010 | 270.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.018 | 191.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.025 | 191.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.034 | 203.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.038 | 270.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.038 | 191.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.040 | 335.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.047 | 203.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.047 | 248.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.051 | 239.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.059 | 270.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.059 | 191.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.068 | 239.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.071 | 248.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.073 | 335.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.074 | 143.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.077 | 203.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.086 | 239.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.088 | 135.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.089 | 270.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.091 | 143.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.092 | 239.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.092 | 191.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.107 | 239.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.109 | 191.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.111 | 143.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.115 | 203.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.127 | 67.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.129 | 82.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.136 | 239.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.139 | 335.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.160 | 203.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 0.168 | 165.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.187 | 239.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.189 | 67.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.191 | 82.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.196 | 335.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 0.208 | 165.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.216 | 135.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.222 | 287.1 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.225 | 287.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.227 | 287.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 24 | 24 | 0 | 0 | 0 |
24 | 59 | 24 | 0 | 0 | 0 |
24 | 24 | 59 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.3 | -6.5 | -6.5 | 0 | 0 | 0 |
-6.5 | 22.3 | -6.5 | 0 | 0 | 0 |
-6.5 | -6.5 | 22.3 | 0 | 0 | 0 |
0 | 0 | 0 | 44 | 0 | 0 |
0 | 0 | 0 | 0 | 44 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Shear Modulus GV21 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiCoSb (mp-5967) | 0.0000 | 0.000 | 3 |
LiZnP (mp-10182) | 0.0000 | 0.000 | 3 |
CdCuSb (mp-10685) | 0.0000 | 0.317 | 3 |
LiNdSn (mp-12719) | 0.0000 | 0.169 | 3 |
TiNiSb (mp-20952) | 0.0000 | 0.000 | 3 |
SrCl2 (mp-23209) | 0.0000 | 0.000 | 2 |
LaH2 (mp-24153) | 0.0000 | 0.000 | 2 |
PIr2 (mp-2082) | 0.0000 | 0.000 | 2 |
SmH2 (mp-24658) | 0.0000 | 0.000 | 2 |
CrH2 (mp-24208) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Pb_d |
Final Energy/Atom-2.3463 eV |
Corrected Energy-7.0390 eV
-7.0390 eV = -7.0390 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)