Final Magnetic Moment0.007 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-0.104 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density8.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaBi + Bi |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 170.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 282.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 121.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 170.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 213.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 298.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 242.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 209.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 293.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 298.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 161.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 139.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 279.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 323.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 298.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 209.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 202.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 282.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 298.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 121.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 202.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 176.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 282.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 213.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 282.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 202.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 282.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.2 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 293.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 298.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 176.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 121.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 170.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 282.8 |
GaSe (mp-1943) | <1 1 0> | <1 1 1> | 245.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 170.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 170.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 70.0 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 70.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 298.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 298.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
45 | 29 | 22 | 0 | 0 | 0 |
29 | 45 | 22 | -0 | 0 | 0 |
22 | 22 | 53 | -0 | 0 | 0 |
0 | -0 | -0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
39.5 | -21.5 | -7.4 | 0 | 0 | 0 |
-21.5 | 39.4 | -7.4 | 0.1 | 0 | 0 |
-7.4 | -7.4 | 24.8 | 0 | 0 | 0 |
0 | 0.1 | 0 | 186.9 | 0 | 0 |
0 | 0 | 0 | 0 | 186.9 | 0.1 |
0 | 0 | 0 | 0 | 0.1 | 122 |
Shear Modulus GV9 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy0.81 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2586 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2089 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4037 | 0.193 | 4 |
BaSr3 (mp-984699) | 0.0023 | 0.025 | 2 |
Li5Mg (mp-981935) | 0.0056 | 0.000 | 2 |
Mg5Sn (mp-1094199) | 0.0060 | 0.061 | 2 |
Cu (mp-989782) | 0.0085 | 0.007 | 1 |
Pb (mp-20745) | 0.0086 | 0.014 | 1 |
Ar (mp-568145) | 0.0108 | 0.000 | 1 |
Ba (mp-56) | 0.0093 | 0.016 | 1 |
Mg (mp-153) | 0.0112 | 0.009 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Bi |
Final Energy/Atom-3.3501 eV |
Corrected Energy-26.8009 eV
-26.8009 eV = -26.8009 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)