Final Magnetic Moment0.269 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-0.086 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYMg3 + YMg |
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*
|
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%)
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] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.001 | 222.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.008 | 286.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.008 | 206.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.012 | 286.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.014 | 222.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.016 | 222.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.017 | 222.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.018 | 222.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.019 | 286.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.020 | 206.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.020 | 202.7 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.030 | 222.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.030 | 127.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.033 | 286.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.038 | 95.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.041 | 222.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.041 | 222.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.044 | 286.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.046 | 254.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.061 | 103.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.074 | 31.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.076 | 135.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.076 | 95.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.081 | 286.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.082 | 254.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.085 | 222.6 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.094 | 270.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.094 | 349.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.095 | 286.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.096 | 95.4 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.097 | 103.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.105 | 127.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.105 | 298.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.115 | 238.5 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.129 | 298.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.130 | 286.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.131 | 254.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.136 | 349.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.144 | 222.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 1> | 0.153 | 108.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.156 | 254.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.166 | 298.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.173 | 178.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.175 | 127.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.177 | 127.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.179 | 178.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.187 | 238.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.187 | 178.9 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.187 | 254.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.191 | 222.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
77 | 29 | 23 | 0 | 0 | 0 |
29 | 77 | 23 | 0 | 0 | 0 |
23 | 23 | 82 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.9 | -5.2 | -3 | 0 | 0 | 0 |
-5.2 | 15.9 | -3 | 0 | 0 | 0 |
-3 | -3 | 13.8 | 0 | 0 | 0 |
0 | 0 | 0 | 52.3 | 0 | 0 |
0 | 0 | 0 | 0 | 52.3 | 0 |
0 | 0 | 0 | 0 | 0 | 42.2 |
Shear Modulus GV23 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.1861 | 0.000 | 3 |
Zr2Fe3Ge (mp-21040) | 0.0505 | 0.117 | 3 |
Zr2Fe3Si (mp-16336) | 0.0434 | 0.115 | 3 |
Mn2Co3Ge (mp-22702) | 0.1629 | 0.146 | 3 |
NdCdNi4 (mp-1077379) | 0.1901 | 0.000 | 3 |
TmMg2 (mp-2214) | 0.0334 | 0.003 | 2 |
TbMg2 (mp-11497) | 0.0385 | 0.015 | 2 |
HoMg2 (mp-13499) | 0.0176 | 0.010 | 2 |
ErMg2 (mp-30607) | 0.0258 | 0.006 | 2 |
DyMg2 (mp-30602) | 0.0283 | 0.014 | 2 |
Co (mp-1072089) | 0.1945 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Mg_pv |
Final Energy/Atom-3.3081 eV |
Corrected Energy-39.6974 eV
-39.6974 eV = -39.6974 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)