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-0.271 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. |
Density8.56 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 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.010 | 176.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.018 | 163.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.019 | 122.4 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.037 | 269.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.042 | 95.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.049 | 217.7 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 0.051 | 70.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.052 | 285.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.054 | 340.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 0.056 | 189.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.060 | 217.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.077 | 258.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.085 | 285.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.086 | 305.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.086 | 224.3 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.088 | 269.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.089 | 189.2 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.092 | 285.7 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.092 | 163.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.092 | 95.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.096 | 204.1 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.105 | 105.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.108 | 151.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.113 | 204.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 0.114 | 98.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.116 | 61.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.116 | 220.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.118 | 163.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.124 | 95.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.124 | 95.2 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.127 | 326.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.128 | 163.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 0.135 | 189.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.137 | 220.6 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 0.149 | 340.6 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.154 | 217.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 0.159 | 189.2 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.161 | 220.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.162 | 73.5 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.163 | 176.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.166 | 203.9 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 0.173 | 203.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.174 | 122.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.176 | 258.5 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.182 | 217.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.198 | 163.1 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 0.202 | 317.8 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 1> | 0.204 | 245.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.213 | 305.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.219 | 176.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
171 | 89 | 80 | 0 | 0 | 0 |
89 | 171 | 80 | 0 | 0 | 0 |
80 | 80 | 183 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.8 | -3.5 | -2.3 | 0 | 0 | 0 |
-3.5 | 8.8 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 7.5 | 0 | 0 | 0 |
0 | 0 | 0 | 16.8 | 0 | 0 |
0 | 0 | 0 | 0 | 16.8 | 0 |
0 | 0 | 0 | 0 | 0 | 24.6 |
Shear Modulus GV50 GPa |
Bulk Modulus KV114 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR114 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH114 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2SbTe (mp-675700) | 0.5400 | 0.325 | 3 |
Cr2AsSe (mp-676270) | 0.5445 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.0642 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.2171 | 0.043 | 3 |
CuNiSb2 (mp-11834) | 0.4325 | 0.002 | 3 |
NiTe (mp-203) | 0.0570 | 0.005 | 2 |
SnAu (mp-1775) | 0.0582 | 0.000 | 2 |
FeSe (mp-1090) | 0.0849 | 0.342 | 2 |
CuAs (mp-12070) | 0.0570 | 0.054 | 2 |
SnPt (mp-19856) | 0.0880 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Sb |
Final Energy/Atom-5.2253 eV |
Corrected Energy-20.9011 eV
-20.9011 eV = -20.9011 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)