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 / Atom0.017 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density8.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu + Cd |
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 |
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] |
---|---|---|---|---|
Si (mp-149) | <1 1 1> | <0 0 1> | 0.000 | 155.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.000 | 155.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.002 | 162.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.004 | 140.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.006 | 66.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.006 | 199.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.007 | 22.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.012 | 22.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.016 | 66.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.016 | 88.8 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.017 | 66.6 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.022 | 162.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.024 | 66.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.027 | 66.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.027 | 66.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.029 | 155.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 0.030 | 295.3 |
Si (mp-149) | <1 1 0> | <1 1 1> | 0.032 | 295.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.032 | 221.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.034 | 66.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.060 | 325.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.060 | 199.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.067 | 288.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.071 | 162.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.075 | 140.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 0.077 | 295.3 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.078 | 92.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 1> | 0.079 | 295.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.083 | 88.8 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 0.087 | 295.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.091 | 277.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.092 | 355.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.093 | 155.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.094 | 325.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.095 | 155.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.096 | 324.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.096 | 66.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.101 | 155.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.104 | 81.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.105 | 155.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.106 | 266.5 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.107 | 138.9 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.108 | 162.6 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.110 | 281.6 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 1> | 0.113 | 221.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.118 | 199.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.129 | 22.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.130 | 355.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.133 | 66.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.142 | 162.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
148 | 84 | 70 | 0 | 0 | 0 |
84 | 148 | 70 | 0 | 0 | 0 |
70 | 70 | 158 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.7 | -4.8 | -2.6 | 0 | 0 | 0 |
-4.8 | 10.7 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 8.7 | 0 | 0 | 0 |
0 | 0 | 0 | 40.9 | 0 | 0 |
0 | 0 | 0 | 0 | 40.9 | 0 |
0 | 0 | 0 | 0 | 0 | 31.1 |
Shear Modulus GV32 GPa |
Bulk Modulus KV100 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR100 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH100 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2Mg3Si (mp-1095343) | 0.1210 | 0.119 | 3 |
Zr2Fe3Si (mp-16336) | 0.1234 | 0.115 | 3 |
Nb2Co3Si (mp-10366) | 0.1306 | 0.000 | 3 |
Mg2Cu3Si (mp-10746) | 0.0657 | 0.000 | 3 |
Mn2Co3Ge (mp-22702) | 0.1409 | 0.146 | 3 |
ZrCr2 (mp-1919) | 0.0587 | 0.017 | 2 |
CaCd2 (mp-1078) | 0.0782 | 0.010 | 2 |
CaMg2 (mp-2432) | 0.0501 | 0.000 | 2 |
MgAl2 (mp-1094116) | 0.0807 | 0.000 | 2 |
YbMg2 (mp-2096) | 0.0430 | 0.000 | 2 |
Co (mp-1072089) | 0.2455 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Cu_pv |
Final Energy/Atom-3.0230 eV |
Corrected Energy-36.2762 eV
-36.2762 eV = -36.2762 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)