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-0.512 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. |
Density13.30 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 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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.000 | 66.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.001 | 66.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.001 | 66.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.005 | 66.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.005 | 198.8 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.007 | 115.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.013 | 115.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 0.014 | 168.5 |
Si (mp-149) | <1 1 0> | <1 0 1> | 0.017 | 168.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.021 | 115.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.025 | 198.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.034 | 115.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.042 | 182.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.057 | 265.0 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.059 | 205.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.067 | 293.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.068 | 202.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.085 | 66.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.086 | 198.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.091 | 303.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.099 | 16.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.104 | 66.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.116 | 205.4 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.124 | 235.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.126 | 66.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.128 | 264.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.132 | 248.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.133 | 115.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.133 | 149.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.134 | 115.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.136 | 248.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.136 | 314.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.143 | 66.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.146 | 254.2 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.148 | 202.2 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 0.158 | 269.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.160 | 160.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.160 | 215.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.161 | 248.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.167 | 33.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.167 | 66.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.168 | 352.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.169 | 66.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.169 | 265.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 0.171 | 267.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.172 | 215.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.175 | 168.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.175 | 88.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.178 | 248.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.179 | 88.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
231 | 122 | 81 | 0 | 0 | 0 |
122 | 231 | 81 | 0 | 0 | 0 |
81 | 81 | 173 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -2.8 | -1.7 | 0 | 0 | 0 |
-2.8 | 6.4 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 7.4 | 0 | 0 | 0 |
0 | 0 | 0 | 14.2 | 0 | 0 |
0 | 0 | 0 | 0 | 14.2 | 0 |
0 | 0 | 0 | 0 | 0 | 18.4 |
Shear Modulus GV62 GPa |
Bulk Modulus KV134 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR128 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH131 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeAgSn (mp-31420) | 0.1853 | 0.000 | 3 |
EuCdSn (mp-1018697) | 0.1790 | 1.479 | 3 |
EuCdPb (mp-1018696) | 0.2225 | 0.000 | 3 |
ZrGaAu (mp-12951) | 0.1188 | 0.000 | 3 |
CeAgPb (mp-13407) | 0.2271 | 0.000 | 3 |
BaLi2(MgGe)2 (mp-569396) | 0.7291 | 0.000 | 4 |
LiTb(CuP)2 (mp-8220) | 0.6764 | 0.000 | 4 |
LiYb(CuP)2 (mp-1024988) | 0.7191 | 0.000 | 4 |
BaLi2(MgSi)2 (mp-570771) | 0.7182 | 0.001 | 4 |
LiY(CuP)2 (mp-1018791) | 0.6729 | 0.000 | 4 |
SrIn2 (mp-20074) | 0.2524 | 0.000 | 2 |
EuTl2 (mp-30630) | 0.2420 | 0.000 | 2 |
YbIn2 (mp-568058) | 0.2485 | 0.000 | 2 |
ThHg2 (mp-2215) | 0.1617 | 0.000 | 2 |
CaIn2 (mp-21068) | 0.2712 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ga_d Au |
Final Energy/Atom-5.9315 eV |
Corrected Energy-35.5890 eV
-35.5890 eV = -35.5890 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)