Final Magnetic Moment0.004 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-0.470 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. |
Density4.02 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Au (mp-81) | <1 1 1> | <0 0 1> | 0.000 | 210.9 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.000 | 210.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.003 | 210.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.010 | 210.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.014 | 113.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.015 | 113.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.020 | 259.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 0.025 | 183.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.027 | 250.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.027 | 268.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.029 | 185.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.032 | 236.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.035 | 210.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.040 | 210.9 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 0.041 | 206.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.042 | 185.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.043 | 314.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.043 | 144.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.043 | 194.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.047 | 64.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.048 | 113.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.051 | 268.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.051 | 113.6 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 0.051 | 157.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.052 | 113.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 0.053 | 250.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 0.053 | 353.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.062 | 330.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.067 | 206.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.067 | 64.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.071 | 16.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 0.074 | 117.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.076 | 309.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.076 | 308.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.080 | 194.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.081 | 210.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.082 | 194.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.084 | 183.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.094 | 308.3 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.096 | 259.6 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 0.099 | 353.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.101 | 142.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 0.104 | 210.0 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.104 | 259.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.107 | 243.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.108 | 165.0 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 0.110 | 178.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.112 | 103.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.114 | 183.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.115 | 142.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
113 | 40 | 19 | 0 | 0 | 0 |
40 | 113 | 19 | 0 | 0 | 0 |
19 | 19 | 63 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.4 | -3.3 | -2.1 | 0 | 0 | 0 |
-3.3 | 10.4 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 17 | 0 | 0 | 0 |
0 | 0 | 0 | 29.2 | 0 | 0 |
0 | 0 | 0 | 0 | 29.2 | 0 |
0 | 0 | 0 | 0 | 0 | 27.4 |
Shear Modulus GV35 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH47 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KHgAs (mp-7420) | 0.0315 | 0.000 | 3 |
BaAsPd (mp-9744) | 0.0070 | 0.000 | 3 |
HfNbB4 (mp-38818) | 0.0477 | 0.000 | 3 |
BaCuP (mp-16254) | 0.0348 | 0.000 | 3 |
BaZnGe (mp-11818) | 0.0373 | 0.000 | 3 |
AlB2 (mp-944) | 0.0491 | 0.007 | 2 |
SrGa2 (mp-182) | 0.0255 | 0.000 | 2 |
B2Mo (mp-960) | 0.0173 | 0.156 | 2 |
HfB2 (mp-1994) | 0.0173 | 0.000 | 2 |
ZrB2 (mp-1472) | 0.0595 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Al Ge_d |
Final Energy/Atom-3.8231 eV |
Corrected Energy-11.4693 eV
-11.4693 eV = -11.4693 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)