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 OrderingNon-magnetic |
Formation Energy / Atom1.061 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.061 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. |
Density6.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn + C |
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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | -0.574 | 283.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | -0.466 | 202.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | -0.411 | 134.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | -0.328 | 67.4 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | -0.291 | 283.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | -0.251 | 229.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | -0.229 | 323.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | -0.190 | 215.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | -0.187 | 283.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | -0.180 | 337.0 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | -0.179 | 283.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | -0.161 | 283.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 1> | -0.152 | 333.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | -0.151 | 278.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | -0.144 | 121.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | -0.142 | 134.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | -0.117 | 242.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | -0.116 | 242.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | -0.114 | 278.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | -0.108 | 283.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | -0.103 | 53.9 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | -0.101 | 334.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | -0.090 | 306.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | -0.079 | 61.9 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 1> | -0.079 | 216.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | -0.074 | 337.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | -0.064 | 121.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | -0.052 | 337.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | -0.051 | 216.8 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | -0.050 | 310.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | -0.043 | 291.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | -0.043 | 185.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | -0.042 | 202.2 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | -0.033 | 154.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | -0.032 | 195.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | -0.030 | 216.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | -0.030 | 134.8 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | -0.025 | 276.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | -0.021 | 175.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | -0.021 | 107.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | -0.020 | 166.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | -0.018 | 310.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | -0.018 | 278.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | -0.016 | 53.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | -0.013 | 278.7 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | -0.010 | 215.7 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | -0.009 | 251.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | -0.008 | 195.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | -0.007 | 223.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | -0.006 | 223.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 189 | 79 | 0 | 0 | 0 |
189 | 30 | 79 | -0 | 0 | -0 |
79 | 79 | 165 | -0 | 0 | 0 |
0 | -0 | -0 | -11 | 0 | -0 |
0 | 0 | 0 | 0 | -11 | 0 |
0 | -0 | 0 | -0 | 0 | -3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
0.3 | 6.6 | -3.3 | 0 | 0 | 0 |
6.6 | 0.3 | -3.3 | 0 | 0 | 0 |
-3.3 | -3.3 | 9.2 | 0 | 0 | 0 |
0 | 0 | 0 | -94.3 | 0 | 0 |
0 | 0 | 0 | 0 | -94.3 | 0 |
0 | 0 | 0 | 0 | 0 | -333.7 |
Shear Modulus GV-13 GPa |
Bulk Modulus KV102 GPa |
Shear Modulus GR-10 GPa |
Bulk Modulus KR101 GPa |
Shear Modulus GVRH-11 GPa |
Bulk Modulus KVRH102 GPa |
Elastic Anisotropy1.59 |
Poisson's Ratio0.56 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4559 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5312 | 0.057 | 4 |
KNd3 (mp-982195) | 0.0282 | 0.446 | 2 |
LiCu3 (mp-862658) | 0.0370 | 0.000 | 2 |
Pr3Cd (mp-975641) | 0.0345 | 0.053 | 2 |
Sm3Cr (mp-978825) | 0.0228 | 0.353 | 2 |
Ag3N (mp-985299) | 0.0268 | 0.977 | 2 |
ZnCu2Ni (mp-30593) | 0.1142 | 0.002 | 3 |
GaCo2Ni (mp-20551) | 0.4421 | 0.086 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.4584 | 0.006 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.4762 | 0.029 | 3 |
CrCoPt2 (mp-570863) | 0.4867 | 0.035 | 3 |
Na (mp-974920) | 0.3429 | 0.003 | 1 |
Rb (mp-975204) | 0.3087 | 0.001 | 1 |
Sn (mp-623511) | 0.3678 | 0.067 | 1 |
In (mp-85) | 0.1841 | 0.000 | 1 |
Tl (mp-151) | 0.3202 | 0.019 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Zn C |
Final Energy/Atom-2.1993 eV |
Corrected Energy-8.7974 eV
-8.7974 eV = -8.7974 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)