Final Magnetic Moment0.001 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-0.389 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. |
Density11.42 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 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 78.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 225.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 191.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 254.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 191.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 254.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 318.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 191.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 318.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 254.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 233.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 254.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 233.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 225.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 180.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 191.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 45.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 63.7 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 78.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 191.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 191.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 191.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 233.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 311.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 254.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 225.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 225.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 254.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 254.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 311.9 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 78.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 225.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 318.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 45.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 63.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 311.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 90.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 45.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 225.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 315.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 180.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 254.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 225.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 318.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 191.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
35 | 43 | 43 | 0 | 0 | 0 |
43 | 35 | 43 | 0 | 0 | 0 |
43 | 43 | 35 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-90.5 | 49.4 | 49.4 | 0 | 0 | 0 |
49.4 | -90.5 | 49.4 | 0 | 0 | 0 |
49.4 | 49.4 | -90.5 | 0 | 0 | 0 |
0 | 0 | 0 | 53.4 | 0 | 0 |
0 | 0 | 0 | 0 | 53.4 | 0 |
0 | 0 | 0 | 0 | 0 | 53.4 |
Shear Modulus GV10 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR-13 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH-1 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy-8.91 |
Poisson's Ratio0.52 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TmAlAg2 (mp-980426) | 0.0000 | 0.000 | 3 |
BeGe2Te (mp-631450) | 0.0000 | 0.799 | 3 |
Pr2HgPb (mp-861498) | 0.0000 | 0.006 | 3 |
ThCdRh2 (mp-861646) | 0.0000 | 0.001 | 3 |
Sr2LiTl (mp-862746) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
Yb3In (mp-980052) | 0.0000 | 0.069 | 2 |
HoTa3 (mp-973969) | 0.0000 | 0.380 | 2 |
LaAu3 (mp-976113) | 0.0000 | 0.037 | 2 |
Na3N (mp-999495) | 0.0000 | 0.501 | 2 |
Nb3Fe (mp-999395) | 0.0000 | 0.085 | 2 |
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 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d Au |
Final Energy/Atom-3.5055 eV |
Corrected Energy-14.0221 eV
-14.0221 eV = -14.0221 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)