Final Magnetic Moment0.058 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-0.265 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. |
Density12.14 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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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] |
---|---|---|---|---|
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.001 | 154.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.001 | 163.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.005 | 154.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.008 | 176.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.008 | 191.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.010 | 80.4 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 1> | 0.010 | 213.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.015 | 199.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.021 | 247.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.026 | 154.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.029 | 160.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.029 | 92.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.031 | 154.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.032 | 247.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.032 | 80.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.035 | 24.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.040 | 176.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.042 | 24.7 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 0.044 | 191.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.045 | 81.5 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.046 | 183.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.047 | 74.2 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.048 | 163.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.049 | 101.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.051 | 142.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.052 | 163.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.062 | 98.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 0.073 | 203.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.073 | 117.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 0.075 | 199.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.077 | 163.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.078 | 55.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.085 | 93.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.087 | 255.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.091 | 176.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.093 | 101.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.098 | 163.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.103 | 176.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.105 | 176.5 |
Fe2O3 (mp-24972) | <1 1 0> | <1 1 0> | 0.105 | 122.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.110 | 216.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.111 | 141.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.115 | 259.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.125 | 247.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.128 | 101.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.133 | 163.1 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.135 | 223.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.143 | 176.5 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 0.149 | 85.2 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.153 | 247.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
388 | 170 | 24 | 0 | 0 | 0 |
170 | 388 | 24 | 0 | 0 | 0 |
24 | 24 | 207 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 109 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -1.4 | -0.2 | 0 | 0 | 0 |
-1.4 | 3.2 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 39.5 | 0 | 0 |
0 | 0 | 0 | 0 | 39.5 | 0 |
0 | 0 | 0 | 0 | 0 | 9.2 |
Shear Modulus GV83 GPa |
Bulk Modulus KV157 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH144 GPa |
Elastic Anisotropy3.97 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2582 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2104 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4043 | 0.193 | 4 |
BaSr3 (mp-984699) | 0.0090 | 0.025 | 2 |
SnPb (mp-972692) | 0.0078 | 0.046 | 2 |
MgAg3 (mp-864934) | 0.0078 | 0.000 | 2 |
LiMg (mp-1094982) | 0.0057 | 0.029 | 2 |
Cu (mp-989782) | 0.0101 | 0.008 | 1 |
Pb (mp-20745) | 0.0033 | 0.014 | 1 |
Ar (mp-568145) | 0.0143 | 0.000 | 1 |
Ba (mp-56) | 0.0118 | 0.016 | 1 |
Mg (mp-153) | 0.0011 | 0.006 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ir |
Final Energy/Atom-5.6391 eV |
Corrected Energy-11.2781 eV
Uncorrected energy = -11.2781 eV
Corrected energy = -11.2781 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)