Final Magnetic Moment5.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.293 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. |
Density4.09 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/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al (mp-134) | <1 1 1> | <0 0 1> | 0.000 | 198.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.000 | 198.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.001 | 198.1 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.002 | 198.1 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.003 | 332.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.003 | 148.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.003 | 198.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.005 | 235.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.005 | 198.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.005 | 198.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.005 | 198.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.006 | 198.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.007 | 346.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.007 | 49.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.008 | 128.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.009 | 294.9 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.009 | 256.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.010 | 346.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.010 | 352.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.012 | 96.0 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.013 | 277.3 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.014 | 235.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.014 | 74.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.016 | 160.1 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.019 | 148.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.022 | 221.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.022 | 176.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.024 | 128.1 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.024 | 166.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.025 | 320.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.026 | 198.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.031 | 247.6 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.033 | 247.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.034 | 352.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.035 | 198.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.038 | 247.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.038 | 117.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.041 | 332.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.043 | 346.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.043 | 198.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.044 | 198.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.048 | 198.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.048 | 192.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.050 | 346.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.050 | 160.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.052 | 224.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.053 | 256.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 0.054 | 223.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.055 | 352.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.055 | 247.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
28 | 12 | 21 | 0 | 0 | 0 |
12 | 28 | 21 | 0 | 0 | 0 |
21 | 21 | 50 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
54.8 | -9.4 | -19.5 | 0 | 0 | 0 |
-9.4 | 54.8 | -19.5 | 0 | 0 | 0 |
-19.5 | -19.5 | 36.9 | 0 | 0 | 0 |
0 | 0 | 0 | 95.5 | 0 | 0 |
0 | 0 | 0 | 0 | 95.5 | 0 |
0 | 0 | 0 | 0 | 0 | 128.6 |
Shear Modulus GV9 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH22 GPa |
Elastic Anisotropy0.47 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgNi2P (mp-17942) | 0.7457 | 0.000 | 3 |
ScSiPt2 (mp-13572) | 0.6865 | 0.000 | 3 |
ErGePd2 (mp-20819) | 0.7243 | 0.000 | 3 |
NpBr3 (mp-23166) | 0.0568 | 0.078 | 2 |
NdCl3 (mp-23183) | 0.0709 | 0.000 | 2 |
UCl3 (mp-23208) | 0.0695 | 0.000 | 2 |
LaBr3 (mp-23263) | 0.0655 | 0.000 | 2 |
CeCl3 (mp-582011) | 0.0610 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Cl |
Final Energy/Atom-5.8059 eV |
Corrected Energy-46.4473 eV
-46.4473 eV = -46.4473 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)