Final Magnetic Moment0.288 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 / Atom-0.384 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. |
Density9.83 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 |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 163.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 231.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 283.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 179.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 179.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 128.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 231.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 145.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 109.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 308.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 102.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 327.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 254.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 163.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 231.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 220.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 334.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 308.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 308.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 51.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 327.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 282.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 220.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 205.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 90.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 145.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 128.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 145.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 205.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 327.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 220.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 220.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 128.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 290.8 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 231.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 181.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.0 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 125.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 308.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 205.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 145.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 282.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 220.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 157.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 231.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 272.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
107 | 36 | 36 | 0 | 0 | 0 |
36 | 107 | 36 | 0 | 0 | 0 |
36 | 36 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.2 | -2.8 | -2.8 | 0 | 0 | 0 |
-2.8 | 11.2 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 11.2 | 0 | 0 | 0 |
0 | 0 | 0 | 20.1 | 0 | 0 |
0 | 0 | 0 | 0 | 20.1 | 0 |
0 | 0 | 0 | 0 | 0 | 20.1 |
Shear Modulus GV44 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
PrSb3 (mp-975802) | 0.0000 | 0.127 | 2 |
La3Pb (mp-867883) | 0.0000 | 0.000 | 2 |
MgNi3 (mp-1063661) | 0.0000 | 0.094 | 2 |
UGe3 (mp-2607) | 0.0000 | 0.000 | 2 |
NbIr3 (mp-1339) | 0.0000 | 0.008 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Ge_d |
Final Energy/Atom-7.4157 eV |
Corrected Energy-29.6627 eV
-29.6627 eV = -29.6627 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)