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 / Atom0.290 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.290 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. |
Density7.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb |
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 |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | 205.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 74.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 317.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 129.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 232.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 189.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 169.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 55.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 129.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 96.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 205.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 129.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 55.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 149.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 119.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 167.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 55.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 249.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 205.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 93.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 258.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 32.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 186.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 129.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 161.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 226.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 232.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 275.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 99.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 96.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 179.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 199.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 189.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 167.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 189.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 84.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 149.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 309.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 96.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
64 | 68 | 51 | 0 | 0 | 0 |
68 | 64 | 51 | 0 | 0 | 0 |
51 | 51 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | -2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-106.5 | 123 | -11.5 | 0 | 0 | 0 |
123 | -106.5 | -11.5 | 0 | 0 | 0 |
-11.5 | -11.5 | 29.6 | 0 | 0 | 0 |
0 | 0 | 0 | 205 | 0 | 0 |
0 | 0 | 0 | 0 | 205 | 0 |
0 | 0 | 0 | 0 | 0 | -459 |
Shear Modulus GV4 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR-12 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH-4 GPa |
Bulk Modulus KVRH60 GPa |
Elastic Anisotropy-6.52 |
Poisson's Ratio0.53 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2674 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2080 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4098 | 0.193 | 4 |
Re3Ni (mp-862604) | 0.0108 | 0.000 | 2 |
Mg2Sb (mp-1094541) | 0.0038 | 0.261 | 2 |
Rb (mp-975129) | 0.0058 | 0.010 | 1 |
Co (mp-987206) | 0.0098 | 0.000 | 1 |
Tl (mp-82) | 0.0032 | 0.003 | 1 |
Re (mp-8) | 0.0032 | 0.000 | 1 |
Ag (mp-10597) | 0.0109 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb |
Final Energy/Atom-3.8387 eV |
Corrected Energy-7.6773 eV
-7.6773 eV = -7.6773 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)