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-0.601 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. |
Density5.29 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%)
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] |
---|---|---|---|---|
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.001 | 167.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.001 | 167.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.002 | 125.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.003 | 218.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.004 | 125.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.005 | 245.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.006 | 245.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.006 | 293.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.007 | 167.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.011 | 250.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.015 | 167.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.026 | 330.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.026 | 218.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.029 | 188.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.032 | 293.5 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 0.038 | 141.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.042 | 293.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.044 | 125.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.044 | 125.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.049 | 218.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.053 | 250.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.057 | 167.7 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.062 | 315.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.064 | 188.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.064 | 189.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.065 | 330.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.065 | 236.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.069 | 188.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.070 | 63.2 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.080 | 245.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.080 | 272.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.087 | 109.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.094 | 218.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.100 | 167.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.105 | 218.2 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.108 | 141.7 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.109 | 315.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.112 | 188.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.115 | 283.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.116 | 167.7 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.117 | 218.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.117 | 293.5 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.118 | 335.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.135 | 136.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.142 | 209.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.144 | 136.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.149 | 293.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.156 | 251.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.159 | 293.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.160 | 218.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
126 | 56 | 92 | 0 | 0 | 0 |
56 | 126 | 92 | 0 | 0 | 0 |
92 | 92 | 106 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30.2 | 16 | -40.2 | 0 | 0 | 0 |
16 | 30.2 | -40.2 | 0 | 0 | 0 |
-40.2 | -40.2 | 79.3 | 0 | 0 | 0 |
0 | 0 | 0 | 17.8 | 0 | 0 |
0 | 0 | 0 | 0 | 17.8 | 0 |
0 | 0 | 0 | 0 | 0 | 28.5 |
Shear Modulus GV37 GPa |
Bulk Modulus KV93 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR91 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy7.57 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyAlNi (mp-3053) | 0.0200 | 0.000 | 3 |
HoAlNi (mp-2909) | 0.0300 | 0.000 | 3 |
YAlPd (mp-12961) | 0.0889 | 0.003 | 3 |
YbAlCu (mp-1078543) | 0.0259 | 0.000 | 3 |
ThGaIr (mp-1079844) | 0.0661 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.4324 | 0.000 | 4 |
Lu3Mn3Ga2Si (mp-568631) | 0.4314 | 0.072 | 4 |
Tm3Mn3Ga2Si (mp-570450) | 0.4443 | 0.090 | 4 |
Dy3Mn3Ga2Si (mp-21038) | 0.4488 | 0.322 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.0887 | 0.087 | 4 |
Fe2P (mp-778) | 0.3756 | 0.000 | 2 |
Pu2Co (mp-20026) | 0.3820 | 0.060 | 2 |
BaI2 (mp-568536) | 0.3256 | 0.006 | 2 |
BaCl2 (mp-567680) | 0.3343 | 0.030 | 2 |
US2 (mp-2849) | 0.4141 | 0.091 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Al Ni_pv |
Final Energy/Atom-5.9317 eV |
Corrected Energy-53.3851 eV
Uncorrected energy = -53.3851 eV
Corrected energy = -53.3851 eV
|
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)