Final Magnetic Moment0.003 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-0.273 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density9.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Ir |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 154.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 96.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 137.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 221.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 110.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 114.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 88.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 243.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 265.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 284.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 55.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 316.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 338.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 261.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 165.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 234.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 203.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 88.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 153.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 261.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 110.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 306.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 191.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 199.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 338.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 96.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 208.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 243.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 154.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 44.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 110.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 284.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 306.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 287.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 344.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 338.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 261.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 179.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 265.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 243.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 176.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 220.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 96.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 284.8 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 203.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 199.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 65 | 55 | 41 | 0 | 0 |
65 | 154 | 55 | -41 | 0 | 0 |
55 | 55 | 111 | 0 | 0 | 0 |
41 | -41 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 41 |
0 | 0 | 0 | 0 | 41 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.9 | -11.8 | -3.0 | -20.5 | -0.0 | -0.0 |
-11.8 | 17.9 | -3.0 | 20.5 | 0.0 | -0.0 |
-3.0 | -3.0 | 12.1 | 0.0 | 0.0 | 0.0 |
-20.5 | 20.5 | 0.0 | 45.3 | -0.0 | 0.0 |
0.0 | 0.0 | -0.0 | -0.0 | 45.3 | -41.1 |
-0.0 | -0.0 | 0.0 | 0.0 | -41.1 | 59.6 |
Shear Modulus GV49 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy6.64 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sb2TeSe2 (mp-571550) | 0.4466 | 0.037 | 3 |
Bi2TeSe2 (mp-31406) | 0.4535 | 0.038 | 3 |
Ge2Sb2Te5 (mp-3534) | 0.4244 | 0.023 | 3 |
Ca(InN)2 (mp-1029479) | 0.3087 | 0.012 | 3 |
Ge3(BiTe3)2 (mp-540687) | 0.4455 | 0.023 | 3 |
Li2VO2F (mp-763844) | 0.6656 | 0.131 | 4 |
Na3Co2SbO6 (mp-561940) | 0.7425 | 0.015 | 4 |
Li2VO2F (mp-763174) | 0.6552 | 0.150 | 4 |
Li2VO2F (mp-763177) | 0.7152 | 0.095 | 4 |
Li2VO2F (mp-763175) | 0.6458 | 0.097 | 4 |
Bi2Pt (mp-569581) | 0.1670 | 0.037 | 2 |
CoTe2 (mp-1009641) | 0.2030 | 0.000 | 2 |
NiTe2 (mp-2578) | 0.1061 | 0.000 | 2 |
Te2Rh (mp-228) | 0.0681 | 0.009 | 2 |
Te2Pt (mp-399) | 0.2134 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7318 | 0.005 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Ir |
Final Energy/Atom-5.3144 eV |
Corrected Energy-15.9432 eV
-15.9432 eV = -15.9432 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)