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 / Atom0.000 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. |
Density0.57 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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) | <0 0 1> | <0 0 1> | 97.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 211.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 178.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 170.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 121.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 187.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 89.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 138.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 333.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 227.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 162.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 154.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 333.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 308.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 260.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 206.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 211.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 260.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 227.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 284.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 203.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 227.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 219.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 260.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 260.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 252.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 219.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 162.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 300.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 272.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 187.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 252.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
21 | 9 | 7 | 2 | 0 | 0 |
9 | 21 | 7 | -2 | 0 | 0 |
7 | 7 | 20 | 0 | 0 | 0 |
2 | -2 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 2 |
0 | 0 | 0 | 0 | 2 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
67.3 | -26.8 | -14.9 | -27.8 | 0 | 0 |
-26.8 | 67.3 | -14.9 | 27.8 | 0 | 0 |
-14.9 | -14.9 | 61.3 | 0 | 0 | 0 |
-27.8 | 27.8 | 0 | 180.4 | 0 | 0 |
0 | 0 | 0 | 0 | 180.4 | -55.6 |
0 | 0 | 0 | 0 | -55.6 | 188.1 |
Shear Modulus GV6 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR12 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH12 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2254 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2656 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3761 | 0.193 | 4 |
Mg3In (mp-697180) | 0.0716 | 0.005 | 2 |
MgAu3 (mp-30408) | 0.1073 | 0.000 | 2 |
HfPd3 (mp-11453) | 0.0518 | 0.000 | 2 |
ZrPd3 (mp-30842) | 0.0774 | 0.000 | 2 |
HfPt3 (mp-11456) | 0.0675 | 0.000 | 2 |
Re (mp-975065) | 0.0091 | 0.019 | 1 |
Rb (mp-867126) | 0.0118 | 0.024 | 1 |
Tb (mp-11698) | 0.0114 | 0.000 | 1 |
Ho (mp-10659) | 0.0128 | 0.000 | 1 |
Gd (mp-570087) | 0.0090 | 0.020 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv |
Final Energy/Atom-1.9089 eV |
Corrected Energy-5.7268 eV
-5.7268 eV = -5.7268 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)