Final Magnetic Moment0.002 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-0.162 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. |
Density8.15 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 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.001 | 66.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.006 | 66.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.007 | 155.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.009 | 155.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.016 | 66.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.016 | 66.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.022 | 66.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.027 | 200.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.028 | 22.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.031 | 249.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.035 | 83.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.040 | 22.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.050 | 89.1 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.052 | 66.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.063 | 244.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.066 | 66.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.076 | 89.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.085 | 155.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.087 | 155.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.090 | 155.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.097 | 155.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.100 | 289.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.103 | 356.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.106 | 145.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.132 | 200.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.143 | 83.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.143 | 143.8 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.160 | 155.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.162 | 244.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.177 | 89.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.201 | 166.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.202 | 356.3 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.204 | 249.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.218 | 66.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.221 | 289.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.225 | 267.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.228 | 155.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.232 | 200.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.233 | 22.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.250 | 22.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.252 | 83.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.258 | 66.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.265 | 267.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.268 | 356.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.269 | 356.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.271 | 267.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.272 | 171.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.274 | 267.2 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.286 | 249.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.289 | 356.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
249 | 79 | 90 | 0 | 0 | 0 |
79 | 249 | 90 | 0 | 0 | 0 |
90 | 90 | 251 | 0 | 0 | 0 |
0 | 0 | 0 | 82 | 0 | 0 |
0 | 0 | 0 | 0 | 82 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -1 | -1.4 | 0 | 0 | 0 |
-1 | 4.8 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 12.2 | 0 | 0 |
0 | 0 | 0 | 0 | 12.2 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV82 GPa |
Bulk Modulus KV141 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr2Fe3Ge (mp-21040) | 0.1044 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.1139 | 0.099 | 3 |
Mg2Cu3Si (mp-10746) | 0.2004 | 0.000 | 3 |
Na2LiAu3 (mp-12815) | 0.2208 | 0.000 | 3 |
Mn2Co3Ge (mp-22702) | 0.1555 | 0.140 | 3 |
TbMg2 (mp-11497) | 0.0941 | 0.007 | 2 |
HoMg2 (mp-13499) | 0.0972 | 0.010 | 2 |
ThMg2 (mp-570571) | 0.0431 | 0.032 | 2 |
TaZn2 (mp-862679) | 0.0215 | 0.000 | 2 |
DyMg2 (mp-30602) | 0.0957 | 0.014 | 2 |
Co (mp-1072089) | 0.2508 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Zn |
Final Energy/Atom-4.3687 eV |
Corrected Energy-104.8488 eV
-104.8488 eV = -104.8488 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)