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 / Atom0.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density6.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZr2Cu + Zr |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Si (mp-149) | <1 0 0> | <1 0 0> | 0.000 | 149.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.001 | 149.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.003 | 224.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.005 | 149.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.005 | 211.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.005 | 226.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.008 | 211.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.013 | 185.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.016 | 130.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.022 | 105.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.029 | 243.2 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.031 | 226.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.036 | 226.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.037 | 280.6 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.044 | 226.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.051 | 291.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.061 | 280.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.064 | 355.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.065 | 168.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.068 | 226.8 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 0.071 | 162.0 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.073 | 226.8 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.073 | 185.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.075 | 93.5 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.080 | 291.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.080 | 149.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.082 | 226.8 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.083 | 149.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.087 | 355.4 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.096 | 105.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.101 | 226.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.113 | 149.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.114 | 158.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.116 | 97.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.118 | 52.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.119 | 168.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.122 | 132.3 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.125 | 185.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.126 | 168.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.131 | 130.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.141 | 130.9 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.142 | 226.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.148 | 317.5 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.149 | 79.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.158 | 299.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.159 | 226.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.159 | 185.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.163 | 32.4 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.168 | 185.2 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.169 | 185.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
126 | 85 | 85 | 0 | 0 | 0 |
85 | 126 | 85 | 0 | 0 | 0 |
85 | 85 | 126 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.5 | -7.1 | -7.1 | 0 | 0 | 0 |
-7.1 | 17.5 | -7.1 | 0 | 0 | 0 |
-7.1 | -7.1 | 17.5 | 0 | 0 | 0 |
0 | 0 | 0 | 39.5 | 0 | 0 |
0 | 0 | 0 | 0 | 39.5 | 0 |
0 | 0 | 0 | 0 | 0 | 39.5 |
Shear Modulus GV23 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR99 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1120 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0484 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0010 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0403 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0148 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2151 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3603 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4016 | 0.193 | 4 |
PrHo3 (mp-982065) | 0.0003 | 0.029 | 2 |
RbYb3 (mp-980188) | 0.0002 | 0.210 | 2 |
InPt3 (mp-20516) | 0.0003 | 0.000 | 2 |
ZrCd3 (mp-11313) | 0.0001 | 0.000 | 2 |
MgZr (mp-1094974) | 0.0000 | 0.087 | 2 |
P (mp-674158) | 0.0010 | 3.518 | 1 |
Xe (mp-611517) | 0.0010 | 0.006 | 1 |
Eu (mp-623532) | 0.0010 | 0.035 | 1 |
He (mp-614456) | 0.0010 | 0.008 | 1 |
Au (mp-81) | 0.0010 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Cu_pv |
Final Energy/Atom-7.4026 eV |
Corrected Energy-29.6106 eV
-29.6106 eV = -29.6106 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)