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-1.431 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2N |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.000 | 155.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.000 | 86.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.001 | 155.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.007 | 155.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.017 | 224.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.018 | 137.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.019 | 17.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.019 | 310.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.020 | 86.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.021 | 155.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.036 | 73.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.040 | 73.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.053 | 258.5 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.054 | 208.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.064 | 137.9 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 0.072 | 293.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.079 | 110.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.087 | 206.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.091 | 17.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 0.095 | 162.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.095 | 331.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.097 | 258.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.115 | 155.1 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.115 | 110.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.125 | 110.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.130 | 155.1 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.131 | 258.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.132 | 120.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.137 | 184.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.139 | 275.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.147 | 155.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.148 | 109.8 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.151 | 110.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.156 | 331.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.161 | 54.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.174 | 275.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.175 | 162.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.176 | 86.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.183 | 155.1 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.186 | 258.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.202 | 162.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.209 | 327.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.213 | 155.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.213 | 258.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.222 | 224.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.240 | 206.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.268 | 327.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.277 | 241.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.282 | 137.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.287 | 155.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
372 | 126 | 87 | 0 | 0 | 0 |
126 | 372 | 87 | 0 | 0 | 0 |
87 | 87 | 287 | 0 | 0 | 0 |
0 | 0 | 0 | 109 | 0 | 0 |
0 | 0 | 0 | 0 | 109 | 0 |
0 | 0 | 0 | 0 | 0 | 70 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.9 | -0.7 | 0 | 0 | 0 |
-0.9 | 3.2 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 3.9 | 0 | 0 | 0 |
0 | 0 | 0 | 9.1 | 0 | 0 |
0 | 0 | 0 | 0 | 9.1 | 0 |
0 | 0 | 0 | 0 | 0 | 14.2 |
Shear Modulus GV106 GPa |
Bulk Modulus KV181 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR177 GPa |
Shear Modulus GVRH104 GPa |
Bulk Modulus KVRH179 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbCrO4 (mp-771686) | 0.5468 | 0.041 | 3 |
Li2UBr6 (mp-675872) | 0.4347 | 0.010 | 3 |
Co3NiO8 (mp-765936) | 0.5436 | 0.038 | 3 |
Co3NiO8 (mp-765866) | 0.5623 | 0.081 | 3 |
CoSbO4 (mp-774401) | 0.5092 | 0.115 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.7407 | 0.081 | 4 |
Sm2O (mp-33104) | 0.1330 | 0.071 | 2 |
CrS2 (mp-28910) | 0.4597 | 0.032 | 2 |
CrS2 (mp-849082) | 0.4587 | 0.032 | 2 |
TiS2 (mp-1062030) | 0.4592 | 0.004 | 2 |
NbO2 (mp-755690) | 0.3431 | 0.039 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv N |
Final Energy/Atom-9.3453 eV |
Corrected Energy-56.0718 eV
-56.0718 eV = -56.0718 eV (uncorrected energy)
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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)