Final Magnetic Moment0.003 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-0.202 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. |
Density6.73 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 |
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] |
---|---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.000 | 155.3 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.000 | 155.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.000 | 24.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.001 | 278.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.001 | 24.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.002 | 74.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.002 | 162.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.002 | 161.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.003 | 80.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.003 | 162.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.005 | 99.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.006 | 155.3 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.009 | 55.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.011 | 155.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.012 | 81.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.012 | 278.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.014 | 93.2 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.016 | 182.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.019 | 101.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.022 | 217.5 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.026 | 92.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.027 | 175.3 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.028 | 163.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.033 | 172.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.035 | 140.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.035 | 187.0 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 0.035 | 304.5 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 0.036 | 304.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.038 | 175.3 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 0.040 | 190.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 0.044 | 211.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.054 | 128.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.054 | 92.7 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 1> | 0.055 | 211.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.055 | 190.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.059 | 261.0 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.060 | 81.8 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.060 | 162.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.060 | 43.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.066 | 140.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.075 | 162.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.077 | 80.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.079 | 254.1 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 0.083 | 211.8 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.084 | 162.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.087 | 175.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 1> | 0.088 | 127.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.093 | 140.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.095 | 141.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.097 | 175.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
262 | 116 | 26 | 0 | 0 | 0 |
116 | 262 | 26 | 0 | 0 | 0 |
26 | 26 | 168 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -2.1 | -0.4 | 0 | 0 | 0 |
-2.1 | 4.8 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 48.1 | 0 | 0 |
0 | 0 | 0 | 0 | 48.1 | 0 |
0 | 0 | 0 | 0 | 0 | 13.8 |
Shear Modulus GV58 GPa |
Bulk Modulus KV114 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH108 GPa |
Elastic Anisotropy2.89 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2685 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2199 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4138 | 0.193 | 4 |
Pm3I (mp-976867) | 0.0038 | 0.351 | 2 |
Nd3I (mp-976581) | 0.0062 | 0.347 | 2 |
Mg5Sb (mp-1094564) | 0.0027 | 0.116 | 2 |
MgAl (mp-1039019) | 0.0019 | 0.064 | 2 |
Li2Mg (mp-1094576) | 0.0045 | 0.013 | 2 |
In (mp-973111) | 0.0000 | 0.048 | 1 |
He (mp-23156) | 0.0013 | 0.002 | 1 |
N2 (mp-12103) | 0.0026 | 0.000 | 1 |
Ag (mp-10597) | 0.0056 | 0.008 | 1 |
H2 (mp-23907) | 0.0002 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Rh_pv |
Final Energy/Atom-4.8256 eV |
Corrected Energy-9.6512 eV
-9.6512 eV = -9.6512 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)