Final Magnetic Moment0.000 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-1.765 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. |
Density5.64 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.005 | 64.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.006 | 115.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.008 | 64.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 0.018 | 216.0 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 0.020 | 216.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.023 | 321.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.025 | 12.8 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 0.026 | 216.0 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.028 | 72.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.028 | 321.1 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.033 | 182.4 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.034 | 231.2 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.036 | 89.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.040 | 86.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.041 | 200.6 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.044 | 216.0 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 0.051 | 157.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.053 | 144.0 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 0.058 | 229.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 0.067 | 282.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.067 | 218.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.068 | 231.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.070 | 162.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.073 | 64.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.075 | 77.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.079 | 162.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.082 | 114.7 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.085 | 229.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 0.087 | 304.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.090 | 114.7 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 1> | 0.092 | 282.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.094 | 321.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.099 | 216.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.102 | 115.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.113 | 64.2 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.123 | 120.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 0.130 | 263.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.133 | 64.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.133 | 216.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.138 | 157.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.145 | 60.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.159 | 157.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.168 | 308.3 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.182 | 141.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.184 | 216.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.185 | 77.1 |
Ge (mp-32) | <1 1 1> | <1 0 1> | 0.190 | 287.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.190 | 243.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.202 | 192.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.208 | 120.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
182 | 143 | 70 | 0 | 0 | 0 |
143 | 182 | 70 | 0 | 0 | 0 |
70 | 70 | 166 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 137 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.7 | -11 | -1.6 | 0 | 0 | 0 |
-11 | 14.7 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 7.4 | 0 | 0 | 0 |
0 | 0 | 0 | 37.5 | 0 | 0 |
0 | 0 | 0 | 0 | 37.5 | 0 |
0 | 0 | 0 | 0 | 0 | 7.3 |
Shear Modulus GV55 GPa |
Bulk Modulus KV122 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR117 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH119 GPa |
Elastic Anisotropy3.24 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbRh (mp-20619) | 0.6365 | 0.000 | 2 |
FeS (mp-1078241) | 0.6651 | 0.229 | 2 |
CoAs (mp-583) | 0.6379 | 0.000 | 2 |
InSb (mp-569020) | 0.2118 | 0.138 | 2 |
MgSb (mp-1094715) | 0.4743 | 0.122 | 2 |
Si (mp-8629) | 0.2914 | 0.292 | 1 |
Si (mp-92) | 0.3087 | 0.292 | 1 |
Ge (mp-78) | 0.3027 | 0.227 | 1 |
Sr (mp-10617) | 0.3822 | 0.259 | 1 |
Sn (mp-84) | 0.3130 | 0.018 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv S |
Final Energy/Atom-7.7756 eV |
Corrected Energy-32.4294 eV
-32.4294 eV = -31.1024 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)