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 OrderingNon-magnetic |
Formation Energy / Atom-0.040 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. |
Density4.92 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/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 142.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.001 | 142.4 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.001 | 106.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.002 | 249.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.002 | 106.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.004 | 175.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.006 | 58.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.006 | 33.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.007 | 106.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.007 | 235.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.010 | 175.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.012 | 196.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.015 | 35.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.018 | 249.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 0.020 | 205.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.021 | 116.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.021 | 98.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.022 | 168.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.022 | 58.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.023 | 33.7 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.024 | 106.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.026 | 355.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.026 | 35.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.027 | 35.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.028 | 235.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.028 | 106.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.030 | 291.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.030 | 202.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.031 | 235.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.032 | 106.8 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.044 | 245.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.045 | 233.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.046 | 98.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.046 | 101.1 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.052 | 284.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.055 | 269.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.056 | 249.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.057 | 35.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.059 | 273.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.061 | 67.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.064 | 175.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.067 | 269.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.067 | 291.8 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.070 | 245.1 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.073 | 245.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.074 | 213.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.075 | 249.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.077 | 142.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 0.081 | 273.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.081 | 202.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
58 | 29 | 22 | 0 | 0 | 0 |
29 | 58 | 22 | 0 | 0 | 0 |
22 | 22 | 58 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.9 | -9.7 | -5.4 | 0 | 0 | 0 |
-9.7 | 23.9 | -5.4 | 0 | 0 | 0 |
-5.4 | -5.4 | 21.4 | 0 | 0 | 0 |
0 | 0 | 0 | 115.8 | 0 | 0 |
0 | 0 | 0 | 0 | 115.8 | 0 |
0 | 0 | 0 | 0 | 0 | 67.2 |
Shear Modulus GV13 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3485 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3746 | 0.057 | 4 |
MgTl3 (mp-978262) | 0.0644 | 0.051 | 2 |
Sc3In (mp-19713) | 0.0557 | 0.000 | 2 |
MgAu3 (mp-864935) | 0.0634 | 0.007 | 2 |
MgZr3 (mp-978270) | 0.0602 | 0.029 | 2 |
K3Sr (mp-976223) | 0.0663 | 0.110 | 2 |
LiCa6Ge (mp-12609) | 0.2847 | 0.184 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.3481 | 0.000 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.3831 | 0.029 | 3 |
GaCo2Ni (mp-1018060) | 0.2436 | 0.080 | 3 |
CrCoPt2 (mp-570863) | 0.2554 | 0.035 | 3 |
Sb (mp-80) | 0.1061 | 0.277 | 1 |
Ag (mp-10597) | 0.1117 | 0.012 | 1 |
Rb (mp-975129) | 0.1072 | 0.001 | 1 |
Cs (mp-11832) | 0.1127 | 0.003 | 1 |
Re (mp-8) | 0.1072 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points80 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Tl_d |
Final Energy/Atom-1.8264 eV |
Corrected Energy-14.6111 eV
-14.6111 eV = -14.6111 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)