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-0.335 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. |
Density7.91 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.007 | 44.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.018 | 190.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.021 | 191.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.027 | 308.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.027 | 184.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.034 | 308.2 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.034 | 234.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.039 | 102.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.045 | 191.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.047 | 234.1 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.048 | 276.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.050 | 308.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.051 | 308.2 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.054 | 149.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.054 | 234.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.054 | 42.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.056 | 191.6 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.057 | 212.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.060 | 308.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.063 | 155.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 0.066 | 129.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.066 | 58.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.068 | 191.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.068 | 110.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.068 | 176.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.069 | 58.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 0.069 | 73.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.072 | 102.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.073 | 255.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.074 | 58.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.079 | 190.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.082 | 258.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.084 | 51.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 0.084 | 129.3 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.084 | 255.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.089 | 336.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.089 | 102.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.091 | 220.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.091 | 249.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.093 | 191.6 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.094 | 234.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.098 | 212.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.103 | 234.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.103 | 212.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.106 | 117.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.107 | 264.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.110 | 220.1 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.113 | 149.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.114 | 276.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.115 | 73.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 43 | 35 | -6 | 0 | 0 |
43 | 103 | 35 | 6 | 0 | 0 |
35 | 35 | 62 | 0 | 0 | 0 |
-6 | 6 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | -6 |
0 | 0 | 0 | 0 | -6 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.6 | -4.3 | -5.1 | 6 | 0 | 0 |
-4.3 | 13.6 | -5.1 | -6 | 0 | 0 |
-5.1 | -5.1 | 21.7 | 0 | 0 | 0 |
6 | -6 | 0 | 62.1 | 0 | 0 |
0 | 0 | 0 | 0 | 62.1 | 11.9 |
0 | 0 | 0 | 0 | 11.9 | 35.9 |
Shear Modulus GV23 GPa |
Bulk Modulus KV55 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy0.76 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(SnAs)2 (mp-9379) | 0.4234 | 0.000 | 3 |
Bi2PbSe4 (mp-675543) | 0.4124 | 0.000 | 3 |
Bi4Te7Pb (mp-23005) | 0.4273 | 0.000 | 3 |
Bi2Te5Pb2 (mp-569044) | 0.3753 | 0.055 | 3 |
Mn(BiTe2)2 (mp-1077840) | 0.3703 | 0.010 | 3 |
Na3Ni2SbO6 (mp-971678) | 0.5042 | 0.000 | 4 |
Li2VO2F (mp-763844) | 0.4759 | 0.131 | 4 |
Li2VO2F (mp-763174) | 0.4658 | 0.150 | 4 |
Li2VO2F (mp-763175) | 0.4690 | 0.174 | 4 |
Na3Co2SbO6 (mp-19087) | 0.5126 | 0.000 | 4 |
In2Te3 (mp-1068510) | 0.3186 | 0.075 | 2 |
Bi2Pt (mp-569581) | 0.2450 | 0.037 | 2 |
NiTe2 (mp-2578) | 0.3101 | 0.000 | 2 |
Te2Rh (mp-228) | 0.3505 | 0.009 | 2 |
Te2Pt (mp-399) | 0.1662 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5072 | 0.139 | 5 |
Bi (mp-23152) | 0.6867 | 0.000 | 1 |
Sb (mp-104) | 0.6821 | 0.000 | 1 |
P (mp-130) | 0.7216 | 0.086 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Pd |
Final Energy/Atom-4.1564 eV |
Corrected Energy-12.4692 eV
-12.4692 eV = -12.4692 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)