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-0.315 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. |
Density14.47 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/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.000 | 117.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.001 | 18.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.001 | 93.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.001 | 81.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.006 | 81.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.008 | 59.3 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.012 | 93.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.014 | 81.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.017 | 36.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.018 | 262.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.025 | 72.4 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.026 | 33.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.052 | 266.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.060 | 190.1 |
Si (mp-149) | <1 1 0> | <1 1 1> | 0.069 | 170.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 0.073 | 170.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 1> | 0.078 | 170.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.088 | 116.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.089 | 132.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.096 | 258.0 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 0.097 | 162.9 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.099 | 199.0 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.099 | 258.0 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.100 | 74.1 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.107 | 162.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.113 | 162.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.114 | 72.4 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.116 | 316.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.131 | 58.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.134 | 190.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.135 | 116.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.136 | 116.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.136 | 129.0 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.138 | 81.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.144 | 234.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.147 | 266.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.151 | 199.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.154 | 281.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.157 | 126.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.167 | 149.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.171 | 162.9 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.173 | 175.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.182 | 162.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.183 | 190.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.186 | 162.9 |
PbS (mp-21276) | <1 1 0> | <1 1 1> | 0.186 | 151.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.194 | 132.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.200 | 190.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.201 | 187.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.204 | 135.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
204 | 82 | 120 | 0 | 0 | 0 |
82 | 204 | 120 | 0 | 0 | 0 |
120 | 120 | 181 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8 | -0.2 | -5.2 | 0 | 0 | 0 |
-0.2 | 8 | -5.2 | 0 | 0 | 0 |
-5.2 | -5.2 | 12.4 | 0 | 0 | 0 |
0 | 0 | 0 | 15.9 | 0 | 0 |
0 | 0 | 0 | 0 | 15.9 | 0 |
0 | 0 | 0 | 0 | 0 | 26.5 |
Shear Modulus GV51 GPa |
Bulk Modulus KV137 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR137 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH137 GPa |
Elastic Anisotropy0.58 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VSnRh2 (mp-669918) | 0.1487 | 0.011 | 3 |
FeCuPt2 (mp-3702) | 0.1064 | 0.017 | 3 |
MnGaNi2 (mp-1066921) | 0.1154 | 0.305 | 3 |
LiTlPd2 (mp-12716) | 0.1220 | 0.000 | 3 |
TiCdHg2 (mp-11300) | 0.1069 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4403 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4251 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4659 | 0.193 | 4 |
RbNa3 (mp-975298) | 0.0295 | 0.049 | 2 |
TePd3 (mp-979273) | 0.0090 | 0.060 | 2 |
YbSn (mp-2806) | 0.0149 | 0.000 | 2 |
ScCu3 (mp-973092) | 0.0060 | 0.031 | 2 |
ReAu3 (mp-974584) | 0.0295 | 0.655 | 2 |
K (mp-972981) | 0.2878 | 0.008 | 1 |
Hg (mp-569360) | 0.3394 | 0.001 | 1 |
Ca (mp-45) | 0.3716 | 0.001 | 1 |
Eu (mp-1057315) | 0.3382 | 0.000 | 1 |
Pr (mp-1059528) | 0.3711 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Pt |
Final Energy/Atom-3.8031 eV |
Corrected Energy-7.6063 eV
-7.6063 eV = -7.6063 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)