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 / Atom0.141 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.141 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap4.386 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 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 292.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 66.2 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 115.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 22.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 22.1 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 237.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 104.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 60.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 38.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 38.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 115.8 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 217.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 144.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 198.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 5.5 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 250.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 297.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 308.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 115.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 170.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 104.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 104.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 137.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 289.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 66.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 193.0 |
LaF3 (mp-905) | <1 1 1> | <1 0 0> | 208.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 71.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 193.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 308.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 66.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 220.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 104.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 297.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 193.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 297.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 264.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 104.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 208.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 66.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 264.7 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 170.9 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 187.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1160 | 97 | 48 | 0 | 0 | 0 |
97 | 1160 | 48 | 0 | 0 | 0 |
48 | 48 | 1214 | 0 | 0 | 0 |
0 | 0 | 0 | 484 | 0 | 0 |
0 | 0 | 0 | 0 | 484 | 0 |
0 | 0 | 0 | 0 | 0 | 532 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
0.9 | -0.1 | -0.0 | -0.0 | 0.0 | -0.0 |
-0.1 | 0.9 | -0.0 | -0.0 | 0.0 | -0.0 |
-0.0 | -0.0 | 0.8 | 0.0 | -0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 2.1 | -0.0 | 0.0 |
-0.0 | 0.0 | -0.0 | -0.0 | 2.1 | 0.0 |
-0.0 | -0.0 | 0.0 | 0.0 | -0.0 | 1.9 |
Shear Modulus GV523 GPa |
Bulk Modulus KV436 GPa |
Shear Modulus GR520 GPa |
Bulk Modulus KR436 GPa |
Shear Modulus GVRH522 GPa |
Bulk Modulus KVRH436 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.07 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si3NiP4 (mp-8311) | 0.1762 | 0.000 | 3 |
Li3SbS4 (mp-760415) | 0.1687 | 0.005 | 3 |
GaCuTe2 (mp-3839) | 0.1759 | 0.000 | 3 |
CrCd3Te4 (mp-1079533) | 0.1733 | 0.295 | 3 |
BeSiP2 (mp-1009085) | 0.1776 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.1654 | 0.065 | 4 |
FeCu2SiSe4 (mp-1025510) | 0.1698 | 0.223 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1524 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.1626 | 0.065 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.1692 | 0.000 | 4 |
ZnS (mp-556950) | 0.0177 | 0.001 | 2 |
SiC (mp-567505) | 0.0187 | 0.000 | 2 |
ZnS (mp-553880) | 0.0198 | 0.001 | 2 |
ZnS (mp-555311) | 0.0195 | 0.001 | 2 |
ZnS (mp-556152) | 0.0198 | 0.001 | 2 |
C (mp-611448) | 0.0186 | 0.143 | 1 |
C (mp-569517) | 0.0338 | 0.145 | 1 |
C (mp-569567) | 0.0115 | 0.144 | 1 |
C (mp-611426) | 0.0770 | 0.146 | 1 |
Ge (mp-1091415) | 0.0803 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-9.0856 eV |
Corrected Energy-145.3700 eV
-145.3700 eV = -145.3700 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)