Final Magnetic Moment0.004 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-0.393 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density5.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrH2 + 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 MauguinI4m2 [119] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | -0.027 | 345.9 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | -0.025 | 227.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | -0.013 | 237.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.000 | 86.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.000 | 21.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.001 | 118.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.004 | 43.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.007 | 177.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 0.012 | 128.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.013 | 186.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.014 | 186.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.016 | 256.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.017 | 173.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.017 | 86.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.020 | 173.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.025 | 43.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 0.025 | 129.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.029 | 69.9 |
Si (mp-149) | <1 0 0> | <1 1 1> | 0.030 | 179.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.031 | 179.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.031 | 256.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.031 | 291.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.032 | 69.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 0.032 | 179.7 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.034 | 236.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.036 | 82.3 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 0.036 | 118.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.038 | 115.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.039 | 256.2 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.040 | 312.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.042 | 49.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.046 | 129.7 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.046 | 313.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.047 | 140.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.049 | 324.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.053 | 46.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.062 | 256.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.064 | 86.5 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 0.066 | 128.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.066 | 216.2 |
GaP (mp-2490) | <1 0 0> | <1 1 1> | 0.067 | 179.7 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.069 | 93.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.069 | 164.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.071 | 54.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.072 | 270.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.072 | 54.0 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.074 | 227.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 0.076 | 231.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.076 | 75.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.077 | 139.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
190 | 35 | 104 | 0 | 0 | 0 |
35 | 190 | 104 | 0 | 0 | 0 |
104 | 104 | 166 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | -10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.5 | 2 | -6.6 | 0 | 0 | 0 |
2 | 8.5 | -6.6 | 0 | 0 | 0 |
-6.6 | -6.6 | 14.3 | 0 | 0 | 0 |
0 | 0 | 0 | 15.2 | 0 | 0 |
0 | 0 | 0 | 0 | 15.2 | 0 |
0 | 0 | 0 | 0 | 0 | -102.1 |
Shear Modulus GV45 GPa |
Bulk Modulus KV114 GPa |
Shear Modulus GR-330 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH-143 GPa |
Bulk Modulus KVRH113 GPa |
Elastic Anisotropy-5.65 |
Poisson's Ratio1.59 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlGaN2 (mp-1008556) | 0.1630 | 0.016 | 3 |
B2AsP (mp-1008528) | 0.1553 | 0.068 | 3 |
CrCdTe2 (mp-1018083) | 0.1713 | 0.184 | 3 |
BC2N (mp-629458) | 0.1685 | 0.537 | 3 |
BC2N (mp-30148) | 0.1619 | 0.542 | 3 |
MnAg2GeTe4 (mp-1025568) | 0.1541 | 0.000 | 4 |
ZnAg2SnSe4 (mp-1093995) | 0.1688 | 0.010 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1741 | 0.000 | 4 |
ZnCu2GeSe4 (mp-10824) | 0.1666 | 0.004 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.1532 | 0.005 | 4 |
BeP2 (mp-27148) | 0.1665 | 0.000 | 2 |
LiN (mp-1059612) | 0.1594 | 1.430 | 2 |
ZnTe (mp-571195) | 0.1726 | 0.004 | 2 |
GaP (mp-1018275) | 0.1756 | 0.133 | 2 |
SiGe (mp-1096549) | 0.1718 | 0.066 | 2 |
Si (mp-149) | 0.2047 | 0.000 | 1 |
Sn (mp-117) | 0.2047 | 0.000 | 1 |
C (mp-66) | 0.2047 | 0.136 | 1 |
Ge (mp-32) | 0.2047 | 0.000 | 1 |
Se (mp-12771) | 0.2047 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv H |
Final Energy/Atom-6.2868 eV |
Corrected Energy-12.5735 eV
-12.5735 eV = -12.5735 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)