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-0.690 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. |
Density9.20 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | <0 0 1> | 333.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 207.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 161.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 138.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 326.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 199.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 185.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 259.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 184.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 69.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 115.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 115.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 148.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 279.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 318.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 199.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 207.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 115.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 185.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 253.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 185.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 207.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 259.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 184.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 199.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 185.4 |
Al (mp-134) | <1 0 0> | <1 1 0> | 199.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 185.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 111.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 199.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 185.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 111.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 138.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 230.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 174.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 148.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 276.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 218.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 207.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 207.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 222.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 184.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 199.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 185.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 111.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 185.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 272.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
235 | 162 | 159 | 0 | 0 | 0 |
162 | 235 | 159 | 0 | 0 | 0 |
159 | 159 | 199 | 0 | 0 | 0 |
0 | 0 | 0 | 94 | 0 | 0 |
0 | 0 | 0 | 0 | 94 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.4 | -3.3 | -5.6 | 0 | 0 | 0 |
-3.3 | 10.4 | -5.6 | 0 | 0 | 0 |
-5.6 | -5.6 | 14.1 | 0 | 0 | 0 |
0 | 0 | 0 | 10.6 | 0 | 0 |
0 | 0 | 0 | 0 | 10.6 | 0 |
0 | 0 | 0 | 0 | 0 | 27.5 |
Shear Modulus GV58 GPa |
Bulk Modulus KV181 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR179 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy1.61 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnGePd (mp-610972) | 0.2253 | 0.045 | 3 |
DyAgGe (mp-21045) | 0.1766 | 0.238 | 3 |
YbInPt (mp-1078378) | 0.2355 | 0.000 | 3 |
LuSnPt (mp-1079727) | 0.2184 | 0.000 | 3 |
TiMnAs (mp-1079806) | 0.1371 | 0.258 | 3 |
Mg3Al9FeSi5 (mp-7062) | 0.6011 | 0.006 | 4 |
Mg3Al8FeSi6 (mp-571315) | 0.7458 | 0.141 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.7154 | 0.088 | 4 |
USe2 (mp-8591) | 0.2885 | 0.032 | 2 |
Mn2P (mp-571176) | 0.2403 | 0.000 | 2 |
Mn2P (mp-1849) | 0.2282 | 0.000 | 2 |
GePd2 (mp-423) | 0.1964 | 0.000 | 2 |
AsPd2 (mp-1080831) | 0.1434 | 0.008 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Pd |
Final Energy/Atom-5.9514 eV |
Corrected Energy-53.5623 eV
-53.5623 eV = -53.5623 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)