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-0.469 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. |
Density7.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.104 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*
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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.
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.006 | 250.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.006 | 57.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.009 | 57.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.009 | 77.1 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.013 | 57.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.017 | 122.2 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.027 | 269.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.029 | 325.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.030 | 248.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.032 | 251.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.033 | 285.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.035 | 130.1 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 0.038 | 248.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.038 | 186.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.041 | 186.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.042 | 322.9 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.043 | 285.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.046 | 57.8 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 0.047 | 195.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.053 | 322.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.058 | 250.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.059 | 186.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.061 | 308.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.062 | 134.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.063 | 179.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.066 | 77.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.068 | 260.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.069 | 248.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.072 | 325.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.075 | 57.8 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.077 | 285.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.077 | 366.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 0.079 | 325.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.081 | 77.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.081 | 287.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.083 | 134.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.086 | 77.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.087 | 134.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.087 | 179.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.089 | 162.9 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.095 | 203.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.101 | 186.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.103 | 260.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.104 | 143.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.104 | 248.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.104 | 248.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.106 | 325.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 0.107 | 325.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.109 | 130.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.109 | 250.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 30 | 22 | 2 | 0 | 0 |
30 | 79 | 22 | -2 | 0 | 0 |
22 | 22 | 64 | 0 | 0 | 0 |
2 | -2 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 2 |
0 | 0 | 0 | 0 | 2 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.7 | -5 | -3.6 | -2.1 | 0 | 0 |
-5 | 15.7 | -3.6 | 2.1 | 0 | 0 |
-3.6 | -3.6 | 18 | 0 | 0 | 0 |
-2.1 | 2.1 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | -4.2 |
0 | 0 | 0 | 0 | -4.2 | 41.3 |
Shear Modulus GV22 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca(CdSb)2 (mp-7430) | 0.0305 | 0.000 | 3 |
Mg(AlSi)2 (mp-3833) | 0.1390 | 0.056 | 3 |
Ca(MgBi)2 (mp-29208) | 0.1151 | 0.000 | 3 |
Yb(MgBi)2 (mp-1068042) | 0.1126 | 0.000 | 3 |
Ca(CdAs)2 (mp-7067) | 0.0482 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.2494 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.3059 | 0.262 | 4 |
Mg3As2 (mp-7891) | 0.1941 | 0.018 | 2 |
Pu2O3 (mp-21423) | 0.3284 | 0.073 | 2 |
Mg3Bi2 (mp-569018) | 0.1664 | 0.000 | 2 |
Mg3Sb2 (mp-2646) | 0.0963 | 0.000 | 2 |
Sc2O3 (mp-13060) | 0.3552 | 0.132 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Cd Sb |
Final Energy/Atom-2.7906 eV |
Corrected Energy-14.3369 eV
Uncorrected energy = -13.9529 eV
Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV
Corrected energy = -14.3369 eV
|
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)