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-0.193 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. |
Density6.04 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 MauguinPm3m [221] |
Hall-P 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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 1 1> | 137.2 |
C (mp-48) | <1 0 1> | <1 1 1> | 154.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 267.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 207.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 223.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 69.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 79.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 70.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 188.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 158.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 128.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 56.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 126.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 126.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 287.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 68.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 128.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 223.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 252.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 168.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 210.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 99.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 120.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 308.1 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 154.0 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 148.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 274.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 99.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 49.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 154.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 17.2 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 1 1> | 137.2 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 287.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 49.5 |
BN (mp-984) | <1 0 0> | <1 1 1> | 137.2 |
BN (mp-984) | <1 0 1> | <1 1 1> | 188.7 |
BN (mp-984) | <1 1 0> | <1 1 1> | 34.3 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 196.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 79.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 120.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 346.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 99.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 168.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 267.4 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 223.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 126.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
147 | 99 | 99 | 0 | 0 | 0 |
99 | 147 | 99 | 0 | 0 | 0 |
99 | 99 | 147 | 0 | 0 | 0 |
0 | 0 | 0 | 99 | 0 | 0 |
0 | 0 | 0 | 0 | 99 | 0 |
0 | 0 | 0 | 0 | 0 | 99 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.9 | -6 | -6 | 0 | 0 | 0 |
-6 | 14.9 | -6 | 0 | 0 | 0 |
-6 | -6 | 14.9 | 0 | 0 | 0 |
0 | 0 | 0 | 10.1 | 0 | 0 |
0 | 0 | 0 | 0 | 10.1 | 0 |
0 | 0 | 0 | 0 | 0 | 10.1 |
Shear Modulus GV69 GPa |
Bulk Modulus KV115 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy2.85 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 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 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn |
Final Energy/Atom-4.7705 eV |
Corrected Energy-9.5411 eV
-9.5411 eV = -9.5411 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)