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-0.229 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density10.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe3Pd13 + Te7Pd20 |
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 |
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 | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 228.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 160.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 320.4 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 138.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 35.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 195.8 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 148.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 163.2 |
CsI (mp-614603) | <1 0 0> | <1 1 0> | 184.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 92.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 130.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 71.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 334.7 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 138.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 184.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 111.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 231.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 320.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 195.8 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 261.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 89.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 138.5 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 267.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 130.6 |
Au (mp-81) | <1 1 0> | <1 0 1> | 74.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 228.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 228.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 160.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 89.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 260.3 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 228.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 296.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 231.4 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 184.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 142.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 97.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 284.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 35.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 184.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 89.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 338.2 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 97.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 197.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 89.0 |
Al (mp-134) | <1 1 0> | <1 1 1> | 296.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 124.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 277.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 138.5 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 160.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
140 | 133 | 134 | 0 | 0 | 0 |
133 | 142 | 133 | 0 | 0 | 0 |
134 | 133 | 140 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 52 | 0 |
0 | 0 | 0 | 0 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
101 | -35.8 | -62.7 | 0 | 0 | 0 |
-35.8 | 74.1 | -35.8 | 0 | 0 | 0 |
-62.7 | -35.8 | 101 | 0 | 0 | 0 |
0 | 0 | 0 | 18.9 | 0 | 0 |
0 | 0 | 0 | 0 | 19.1 | 0 |
0 | 0 | 0 | 0 | 0 | 18.9 |
Shear Modulus GV33 GPa |
Bulk Modulus KV136 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR136 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH136 GPa |
Elastic Anisotropy15.05 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VSnRh2 (mp-669918) | 0.1575 | 0.011 | 3 |
FeCuPt2 (mp-3702) | 0.1153 | 0.017 | 3 |
MnGaNi2 (mp-1066921) | 0.1065 | 0.305 | 3 |
LiTlPd2 (mp-12716) | 0.1309 | 0.000 | 3 |
TiCdHg2 (mp-11300) | 0.0980 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4319 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4182 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4596 | 0.193 | 4 |
RbNa3 (mp-975298) | 0.0206 | 0.049 | 2 |
YbSn (mp-2806) | 0.0064 | 0.000 | 2 |
ScCu3 (mp-973092) | 0.0030 | 0.031 | 2 |
CdPt (mp-1194) | 0.0090 | 0.000 | 2 |
ReAu3 (mp-974584) | 0.0206 | 0.655 | 2 |
K (mp-972981) | 0.2813 | 0.008 | 1 |
Hg (mp-569360) | 0.3367 | 0.001 | 1 |
Ca (mp-45) | 0.3627 | 0.001 | 1 |
Eu (mp-1057315) | 0.3333 | 0.000 | 1 |
Pr (mp-1059528) | 0.3636 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Pd |
Final Energy/Atom-4.8972 eV |
Corrected Energy-19.5887 eV
-19.5887 eV = -19.5887 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)