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-0.500 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. |
Density5.53 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.001 | 51.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.001 | 155.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.001 | 51.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.002 | 206.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.002 | 155.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.003 | 206.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.004 | 126.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.005 | 126.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.010 | 189.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.010 | 292.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.011 | 51.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.014 | 189.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.015 | 206.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.020 | 292.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.023 | 206.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.024 | 73.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.028 | 206.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 0.040 | 126.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.041 | 189.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.050 | 182.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.052 | 155.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.053 | 155.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.053 | 292.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.062 | 255.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.067 | 253.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.071 | 126.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.074 | 219.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.075 | 255.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.077 | 182.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.078 | 219.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.081 | 126.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.084 | 189.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.085 | 109.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.086 | 126.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.088 | 255.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.089 | 206.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.096 | 155.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.100 | 51.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.120 | 189.7 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.120 | 245.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.123 | 126.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.132 | 109.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.149 | 182.6 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.151 | 51.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.158 | 316.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.159 | 253.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.163 | 206.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.168 | 182.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.172 | 292.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.172 | 292.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
72 | 25 | 27 | 0 | 0 | 0 |
25 | 72 | 27 | 0 | 0 | 0 |
27 | 27 | 74 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.2 | -4.1 | -4.8 | 0 | 0 | 0 |
-4.1 | 17.2 | -4.8 | 0 | 0 | 0 |
-4.8 | -4.8 | 17.1 | 0 | 0 | 0 |
0 | 0 | 0 | 33.3 | 0 | 0 |
0 | 0 | 0 | 0 | 33.3 | 0 |
0 | 0 | 0 | 0 | 0 | 42.6 |
Shear Modulus GV26 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR42 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaCdPb (mp-623089) | 0.0616 | 0.000 | 3 |
CaCdGe (mp-16258) | 0.0845 | 0.000 | 3 |
YbCdGe (mp-1078690) | 0.0611 | 0.000 | 3 |
YbCdPb (mp-1080127) | 0.0852 | 0.001 | 3 |
YbCdSn (mp-1080680) | 0.0692 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.1355 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.4623 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.4631 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.4622 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.4720 | 0.099 | 4 |
Fe2P (mp-778) | 0.3374 | 0.001 | 2 |
BaCl2 (mp-567680) | 0.4569 | 0.030 | 2 |
Co2P (mp-13446) | 0.4920 | 0.024 | 2 |
TiO2 (mp-1079207) | 0.5014 | 0.326 | 2 |
Co2As (mp-1079254) | 0.4419 | 0.075 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cd Sn_d |
Final Energy/Atom-2.8150 eV |
Corrected Energy-25.3350 eV
-25.3350 eV = -25.3350 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)