Final Magnetic Moment0.605 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-0.108 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density7.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZr2Cu + Zr7Cu10 |
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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.001 | 166.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.005 | 192.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.011 | 75.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.011 | 225.0 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.012 | 333.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.013 | 267.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.016 | 267.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.017 | 166.7 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 0.018 | 296.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.018 | 192.9 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.019 | 74.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.020 | 96.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.023 | 74.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.024 | 42.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.025 | 225.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.025 | 60.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.026 | 74.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.030 | 166.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.035 | 225.0 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.043 | 45.5 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.044 | 55.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.049 | 117.9 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.049 | 259.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.061 | 257.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.064 | 85.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.065 | 21.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.067 | 225.0 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.069 | 150.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.070 | 107.1 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.071 | 106.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.073 | 53.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.085 | 45.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.085 | 160.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.086 | 287.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.088 | 136.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.100 | 257.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.113 | 212.1 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.115 | 227.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.115 | 107.1 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.119 | 203.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.121 | 166.7 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.122 | 242.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.123 | 225.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.128 | 246.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.129 | 272.8 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.136 | 235.7 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.138 | 289.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.143 | 333.4 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.144 | 106.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.148 | 45.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
141 | 105 | 105 | 0 | 0 | 0 |
105 | 141 | 105 | 0 | 0 | 0 |
105 | 105 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.3 | -8.2 | -8.2 | 0 | 0 | 0 |
-8.2 | 19.3 | -8.2 | 0 | 0 | 0 |
-8.2 | -8.2 | 19.3 | 0 | 0 | 0 |
0 | 0 | 0 | 23.1 | 0 | 0 |
0 | 0 | 0 | 0 | 23.1 | 0 |
0 | 0 | 0 | 0 | 0 | 23.1 |
Shear Modulus GV33 GPa |
Bulk Modulus KV117 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR117 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH117 GPa |
Elastic Anisotropy0.96 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.891 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.045 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.174 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.051 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
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 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Cu_pv |
Final Energy/Atom-6.4310 eV |
Corrected Energy-12.8620 eV
-12.8620 eV = -12.8620 eV (uncorrected energy)
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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)