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 / Atom0.107 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.657 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. |
Density11.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW2N3 + N2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 156.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 125.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 108.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 218.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 239.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 162.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 359.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 182.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 344.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 162.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 218.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 250.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 239.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 182.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 95.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 359.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 134.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 54.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 325.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 281.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 162.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 93.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 182.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 47.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 93.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 182.0 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 220.0 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 162.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 191.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 296.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 261.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 93.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
370 | 269 | 276 | -57 | 0 | 0 |
269 | 370 | 276 | 57 | 0 | 0 |
276 | 276 | 420 | 0 | 0 | 0 |
-57 | 57 | 0 | 133 | 0 | 0 |
0 | 0 | 0 | 0 | 133 | -57 |
0 | 0 | 0 | 0 | -57 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.5 | -7.8 | -2.4 | 8.3 | 0 | 0 |
-7.8 | 11.5 | -2.4 | -8.3 | 0 | 0 |
-2.4 | -2.4 | 5.5 | 0 | 0 | 0 |
8.3 | -8.3 | 0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 14.6 | 16.5 |
0 | 0 | 0 | 0 | 16.5 | 38.6 |
Shear Modulus GV86 GPa |
Bulk Modulus KV311 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR309 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH310 GPa |
Elastic Anisotropy5.53 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na8PO3 (mp-1020638) | 0.5744 | 0.291 | 3 |
Li8PO3 (mp-1020029) | 0.5292 | 0.277 | 3 |
Na3ZrF8 (mp-864745) | 0.5930 | 0.017 | 3 |
K8AsO3 (mp-1095551) | 0.5379 | 0.155 | 3 |
K8PO3 (mp-1019801) | 0.5819 | 0.414 | 3 |
Cu9S5 (mp-685108) | 0.7191 | 0.103 | 2 |
ZrH2 (mp-24286) | 0.7452 | 0.000 | 2 |
PbF2 (mp-685150) | 0.7051 | 0.003 | 2 |
Ca3Au4 (mp-12699) | 0.7279 | 0.000 | 2 |
Pr3Pt4 (mp-570734) | 0.7079 | 0.019 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv N |
Final Energy/Atom-9.5144 eV |
Corrected Energy-28.5433 eV
-28.5433 eV = -28.5433 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)