Final Magnetic Moment0.011 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-0.152 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. |
Density8.80 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
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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%)
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] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.000 | 129.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.001 | 115.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.001 | 72.0 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.006 | 243.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.007 | 129.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.009 | 182.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.014 | 100.8 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.016 | 244.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.017 | 115.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.017 | 177.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.022 | 158.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.023 | 167.3 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.025 | 273.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.028 | 14.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.029 | 182.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.032 | 72.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.034 | 230.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.036 | 129.6 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.039 | 118.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.043 | 230.3 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.045 | 167.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.046 | 259.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.046 | 273.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.053 | 115.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.053 | 201.5 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.058 | 215.9 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.059 | 83.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.064 | 129.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.064 | 316.7 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 0.070 | 304.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.074 | 182.7 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 0.074 | 259.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.081 | 215.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.082 | 129.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.087 | 84.9 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.089 | 230.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.090 | 177.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.092 | 129.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.093 | 244.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.093 | 72.0 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 0.103 | 304.4 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 0.107 | 304.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.107 | 57.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.109 | 115.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.113 | 230.3 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 0.118 | 304.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.118 | 316.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.127 | 177.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.134 | 72.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.134 | 158.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
178 | 132 | 105 | 0 | 0 | 0 |
132 | 178 | 105 | 0 | 0 | 0 |
105 | 105 | 200 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.5 | -8.4 | -2.6 | 0 | 0 | 0 |
-8.4 | 13.5 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 7.8 | 0 | 0 | 0 |
0 | 0 | 0 | 12.3 | 0 | 0 |
0 | 0 | 0 | 0 | 12.3 | 0 |
0 | 0 | 0 | 0 | 0 | 10.8 |
Shear Modulus GV65 GPa |
Bulk Modulus KV138 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR138 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy1.52 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.1962 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.2188 | 0.141 | 3 |
MnGaNi2 (mp-1066921) | 0.1972 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.2378 | 0.227 | 3 |
TiCdHg2 (mp-11300) | 0.1990 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2961 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3230 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3096 | 0.193 | 4 |
ThH3 (mp-861653) | 0.1917 | 0.049 | 2 |
HfCd (mp-1007758) | 0.1848 | 0.000 | 2 |
InPd3 (mp-1078721) | 0.1689 | 0.000 | 2 |
LiMg3 (mp-1094567) | 0.1915 | 0.028 | 2 |
TlPd3 (mp-1079938) | 0.1806 | 0.000 | 2 |
K (mp-972981) | 0.2586 | 0.008 | 1 |
Pr (mp-567630) | 0.2598 | 0.008 | 1 |
Sc (mp-1055932) | 0.2845 | 0.052 | 1 |
Eu (mp-1057315) | 0.2721 | 0.000 | 1 |
Pr (mp-1059528) | 0.2749 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ru_pv |
Final Energy/Atom-3.4149 eV |
Corrected Energy-27.3194 eV
-27.3194 eV = -27.3194 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)