Final Magnetic Moment0.002 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-0.616 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. |
Density6.63 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.000 | 305.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.003 | 55.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.003 | 98.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.003 | 136.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.008 | 176.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.009 | 157.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.010 | 176.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.013 | 34.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.013 | 157.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.014 | 222.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.016 | 39.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.016 | 55.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.021 | 176.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.021 | 250.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.022 | 250.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.025 | 255.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.027 | 136.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.033 | 176.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.033 | 250.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.034 | 255.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.035 | 250.1 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.035 | 238.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.038 | 102.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.047 | 137.6 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 0.047 | 137.6 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.048 | 222.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.057 | 305.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.059 | 314.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.067 | 277.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.070 | 157.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.071 | 222.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.073 | 170.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.078 | 170.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.088 | 222.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.088 | 250.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.092 | 250.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.095 | 255.5 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.095 | 136.2 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.112 | 222.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.126 | 250.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.132 | 194.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.134 | 373.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.142 | 136.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.155 | 39.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.156 | 55.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.167 | 83.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.169 | 157.2 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.174 | 111.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.178 | 83.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.178 | 250.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
359 | 136 | 136 | 0 | 0 | 0 |
136 | 359 | 136 | 0 | 0 | 0 |
136 | 136 | 359 | 0 | 0 | 0 |
0 | 0 | 0 | 119 | 0 | 0 |
0 | 0 | 0 | 0 | 119 | 0 |
0 | 0 | 0 | 0 | 0 | 119 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -1 | -1 | 0 | 0 | 0 |
-1 | 3.5 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 8.4 | 0 | 0 |
0 | 0 | 0 | 0 | 8.4 | 0 |
0 | 0 | 0 | 0 | 0 | 8.4 |
Shear Modulus GV116 GPa |
Bulk Modulus KV210 GPa |
Shear Modulus GR116 GPa |
Bulk Modulus KR210 GPa |
Shear Modulus GVRH116 GPa |
Bulk Modulus KVRH210 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPd (mp-7189) | 0.0603 | 0.000 | 2 |
SnRh (mp-317) | 0.0639 | 0.000 | 2 |
ZrSb (mp-569671) | 0.0514 | 0.000 | 2 |
HfSb (mp-1079914) | 0.0364 | 0.000 | 2 |
MgPt (mp-12651) | 0.0604 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Si |
Final Energy/Atom-6.8827 eV |
Corrected Energy-55.0617 eV
-55.0617 eV = -55.0617 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)