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-0.364 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. |
Density11.52 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 0> | 313.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 221.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 260.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 221.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 260.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 156.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 260.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 260.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 221.4 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 221.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 208.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 208.7 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 295.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 156.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 221.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 221.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 260.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 221.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 271.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 260.9 |
BN (mp-984) | <1 1 0> | <1 1 1> | 271.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 260.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 147.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 295.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 208.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 221.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 271.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 208.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 260.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 260.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 260.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 208.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 271.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 260.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 208.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 221.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 271.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 260.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 271.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 147.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 295.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 208.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 156.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 104.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 147.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 313.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 221.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 221.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
80 | 63 | 63 | 0 | 0 | 0 |
63 | 80 | 63 | 0 | 0 | 0 |
63 | 63 | 80 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
42.8 | -19 | -19 | 0 | 0 | 0 |
-19 | 42.8 | -19 | 0 | 0 | 0 |
-19 | -19 | 42.8 | 0 | 0 | 0 |
0 | 0 | 0 | 36.8 | 0 | 0 |
0 | 0 | 0 | 0 | 36.8 | 0 |
0 | 0 | 0 | 0 | 0 | 36.8 |
Shear Modulus GV20 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR69 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy1.99 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbLuPd2 (mp-981314) | 0.0000 | 0.007 | 3 |
Tm2CuPd (mp-979045) | 0.0000 | 0.000 | 3 |
TbMgRh2 (mp-977396) | 0.0000 | 0.000 | 3 |
Ta2TcMo (mp-977363) | 0.0000 | 0.000 | 3 |
K2RbSb (mp-976148) | 0.0000 | 0.010 | 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 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
Si3Se (mp-978501) | 0.0000 | 0.785 | 2 |
Na3Ca (mp-977062) | 0.0000 | 0.085 | 2 |
Li3Mg (mp-976256) | 0.0000 | 0.006 | 2 |
ScTc3 (mp-867262) | 0.0000 | 0.115 | 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 Ag Hg |
Final Energy/Atom-2.4117 eV |
Corrected Energy-9.6466 eV
-9.6466 eV = -9.6466 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)