Final Magnetic Moment0.007 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-0.302 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. |
Density7.04 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 264.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 152.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 216.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 254.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 288.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 203.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 216.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 264.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 88.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 216.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 216.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 288.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 254.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 216.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 254.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 216.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 264.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 254.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 144.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 288.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 254.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 254.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 152.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 144.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 72.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 88.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 216.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 216.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 216.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 50.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 203.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 254.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 203.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 216.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 72.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 88.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 88.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 152.7 |
BN (mp-984) | <1 1 0> | <1 1 1> | 264.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 152.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 305.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 254.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 254.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 216.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 254.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 254.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 288.0 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 288.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
57 | 64 | 64 | 0 | 0 | 0 |
64 | 57 | 64 | 0 | 0 | 0 |
64 | 64 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | -8 | 0 | 0 |
0 | 0 | 0 | 0 | -8 | 0 |
0 | 0 | 0 | 0 | 0 | -8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-85.4 | 45.4 | 45.4 | 0 | 0 | 0 |
45.4 | -85.4 | 45.4 | 0 | 0 | 0 |
45.4 | 45.4 | -85.4 | 0 | 0 | 0 |
0 | 0 | 0 | -128.7 | 0 | 0 |
0 | 0 | 0 | 0 | -128.7 | 0 |
0 | 0 | 0 | 0 | 0 | -128.7 |
Shear Modulus GV-6 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR-5 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH-6 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy0.63 |
Poisson's Ratio0.55 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbLuPt2 (mp-981512) | 0.0000 | 0.000 | 3 |
YbYPd2 (mp-972072) | 0.0000 | 0.003 | 3 |
MgGeIr2 (mp-865160) | 0.0000 | 0.013 | 3 |
LuRh2Pb (mp-865443) | 0.0000 | 0.000 | 3 |
SmAgAu2 (mp-867254) | 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 | 0.007 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
Si3Se (mp-978501) | 0.0000 | 0.785 | 2 |
Na3Ca (mp-977062) | 0.0000 | 0.079 | 2 |
NaTm3 (mp-976863) | 0.0000 | 0.324 | 2 |
ScTc3 (mp-867262) | 0.0000 | 0.000 | 2 |
Rb3Dy (mp-975013) | 0.0000 | 0.642 | 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 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pm_3 Mg_pv Ag |
Final Energy/Atom-3.3055 eV |
Corrected Energy-13.2220 eV
-13.2220 eV = -13.2220 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)