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-0.198 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. |
Density3.34 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 MauguinR3m [166] |
Hall-R 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] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.002 | 330.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.006 | 141.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.006 | 141.5 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 1 0> | 0.007 | 137.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.018 | 47.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.030 | 141.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.032 | 141.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.032 | 188.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.053 | 330.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.067 | 141.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.088 | 330.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.090 | 141.5 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 1 0> | 0.092 | 137.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.101 | 330.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.122 | 79.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.151 | 316.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.152 | 188.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.163 | 330.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.166 | 237.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.172 | 316.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.175 | 235.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.185 | 276.4 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.199 | 158.3 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.208 | 330.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.214 | 330.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.216 | 237.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.243 | 330.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.251 | 316.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.263 | 330.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.280 | 235.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.282 | 237.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.291 | 188.7 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.303 | 94.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.312 | 158.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.359 | 47.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.360 | 235.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.362 | 316.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.370 | 316.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.374 | 330.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.389 | 188.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.396 | 158.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 0.427 | 276.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 0.450 | 276.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.455 | 283.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.466 | 237.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.466 | 237.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 0.468 | 158.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.487 | 79.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.496 | 158.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.520 | 237.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
344 | 55 | 23 | -11 | 0 | 0 |
55 | 344 | 23 | 11 | 0 | 0 |
23 | 23 | 372 | 0 | 0 | 0 |
-11 | 11 | 0 | 150 | 0 | 0 |
0 | 0 | 0 | 0 | 150 | -11 |
0 | 0 | 0 | 0 | -11 | 144 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.5 | -0.2 | 0.3 | 0 | 0 |
-0.5 | 3 | -0.2 | -0.3 | 0 | 0 |
-0.2 | -0.2 | 2.7 | 0 | 0 | 0 |
0.3 | -0.3 | 0 | 6.7 | 0 | 0 |
0 | 0 | 0 | 0 | 6.7 | 0.5 |
0 | 0 | 0 | 0 | 0.5 | 7 |
Shear Modulus GV153 GPa |
Bulk Modulus KV140 GPa |
Shear Modulus GR151 GPa |
Bulk Modulus KR140 GPa |
Shear Modulus GVRH152 GPa |
Bulk Modulus KVRH140 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.10 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm2Cr2Fe15 (mp-3890) | 0.5936 | 0.210 | 3 |
Nd2Zn15Ge2 (mp-542178) | 0.4318 | 0.046 | 3 |
Ce2Al2Co15 (mp-16484) | 0.6177 | 0.040 | 3 |
La2Zn17 (mp-30709) | 0.2065 | 0.000 | 2 |
Th2Zn17 (mp-540743) | 0.2190 | 0.000 | 2 |
Gd2Fe17 (mp-581734) | 0.1998 | 0.019 | 2 |
Tb2Fe17 (mp-571149) | 0.1884 | 0.019 | 2 |
Ti2Be17 (mp-12648) | 0.1650 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Nb_pv |
Final Energy/Atom-4.6069 eV |
Corrected Energy-87.5308 eV
-87.5308 eV = -87.5308 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)