Final Magnetic Moment0.003 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 / Atom-0.178 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density6.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrZn + 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <0 0 1> | 207.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 218.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 174.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 142.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 185.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 294.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 142.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 174.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 294.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 262.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 196.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 187.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 270.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 112.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 174.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 187.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 142.0 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 195.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 262.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 117.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 240.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 294.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 270.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 212.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 300.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 262.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 109.2 |
C (mp-48) | <1 0 1> | <1 1 1> | 162.4 |
C (mp-48) | <1 1 0> | <1 0 1> | 273.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 240.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 251.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 150.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 187.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 150.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 112.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 174.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 265.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 262.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 273.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 185.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 262.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 112.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 112.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuGe (mp-676117) | 0.5077 | 0.008 | 3 |
YHfMg6 (mp-1022697) | 0.2853 | 0.094 | 3 |
MnGaNi2 (mp-604537) | 0.7333 | 0.029 | 3 |
Sm2Mg (mp-979028) | 0.2518 | 0.017 | 2 |
Pm2Mg (mp-977264) | 0.2601 | 0.019 | 2 |
Hf2Zn (mp-1014231) | 0.1656 | 0.000 | 2 |
Zr2Cu (mp-193) | 0.1269 | 0.000 | 2 |
Sm2Mg (mp-980558) | 0.1352 | 0.017 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Zn |
Final Energy/Atom-6.2960 eV |
Corrected Energy-18.8879 eV
-18.8879 eV = -18.8879 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)