Final Magnetic Moment0.851 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.020 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density5.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2Cu + Ti |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 284.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 245.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 109.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 290.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 189.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 312.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 236.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 157.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 31.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 44.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 284.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 78.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 27.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 156.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 300.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 89.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 218.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 191.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 111.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 252.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 200.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 78.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 178.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 31.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 44.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 54.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 44.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 54.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 78.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 191.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 31.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 44.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 284.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 15.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 27.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 109.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 200.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 156.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 200.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 205.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 15.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 22.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 27.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 236.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 267.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 236.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
158 | 111 | 112 | 0 | 0 | 0 |
111 | 157 | 110 | 0 | 0 | 0 |
112 | 110 | 158 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.5 | -6.3 | -6.7 | 0 | 0 | 0 |
-6.3 | 15 | -5.9 | 0 | 0 | 0 |
-6.7 | -5.9 | 15.2 | 0 | 0 | 0 |
0 | 0 | 0 | 87.9 | 0 | 0 |
0 | 0 | 0 | 0 | 82.6 | 0 |
0 | 0 | 0 | 0 | 0 | 85.2 |
Shear Modulus GV16 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR127 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy0.59 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0971 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0081 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0411 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0001 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0257 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1925 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3372 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3815 | 0.193 | 4 |
Yb3V (mp-979941) | 0.0060 | 0.443 | 2 |
Rb3Li (mp-974959) | 0.0095 | 0.148 | 2 |
AcDy3 (mp-985301) | 0.0050 | 0.071 | 2 |
Tm3Th (mp-971831) | 0.0071 | 0.047 | 2 |
PdAu3 (mp-973839) | 0.0040 | 0.000 | 2 |
Pr (mp-97) | 0.0321 | 0.008 | 1 |
Sm (mp-21377) | 0.0138 | 0.010 | 1 |
Hg (mp-753304) | 0.0358 | 0.012 | 1 |
Dy (mp-10750) | 0.0376 | 0.021 | 1 |
Rb (mp-12628) | 0.0369 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Cu_pv |
Final Energy/Atom-6.9256 eV |
Corrected Energy-27.7024 eV
-27.7024 eV = -27.7024 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)