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 / Atom0.162 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.162 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 Gap3.339 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 Classificationtrivial*
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SubclassificationLCEBR†
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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> | <0 0 1> | 235.2 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 231.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 196.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 5.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 38.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 38.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 136.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 157.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.9 |
CsI (mp-614603) | <1 0 0> | <1 1 1> | 247.1 |
CaF2 (mp-2741) | <1 0 0> | <1 1 1> | 152.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 71.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 91.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.1 |
GaP (mp-2490) | <1 0 0> | <1 1 1> | 152.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 47.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 52.5 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 114.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 169.6 |
CaCO3 (mp-3953) | <1 1 1> | <1 1 1> | 152.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 191.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 1> | 247.1 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 235.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 71.1 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 109.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 65.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 106.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 105.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 1> | 247.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 220.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 91.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 21.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.6 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 157.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 126.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 38.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 52.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 21.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 220.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 285.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 228.1 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 152.0 |
CaCO3 (mp-3953) | <1 1 0> | <1 1 1> | 152.0 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 1> | 248.8 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 91.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 105.1 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 182.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 84.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1189 | 97 | 13 | 0 | 0 | 0 |
97 | 1189 | 13 | 0 | 0 | 0 |
13 | 13 | 1295 | 0 | 0 | 0 |
0 | 0 | 0 | 458 | 0 | 0 |
0 | 0 | 0 | 0 | 458 | 0 |
0 | 0 | 0 | 0 | 0 | 546 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
0.8 | -0.1 | -0.0 | -0.0 | -0.0 | -0.0 |
-0.1 | 0.8 | -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 | 2.2 | -0.0 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | 2.2 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 1.8 |
Shear Modulus GV529 GPa |
Bulk Modulus KV436 GPa |
Shear Modulus GR521 GPa |
Bulk Modulus KR436 GPa |
Shear Modulus GVRH525 GPa |
Bulk Modulus KVRH436 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.07 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0778 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1024 | 0.001 | 3 |
ZnSnN2 (mp-1029469) | 0.0859 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1468 | 0.004 | 3 |
Cu3AsS4 (mp-3345) | 0.1590 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.2801 | 0.065 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1831 | 0.000 | 4 |
ZnCu2GeS4 (mp-6408) | 0.2730 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.2762 | 0.065 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.2798 | 0.000 | 4 |
BAs (mp-984718) | 0.0119 | 0.089 | 2 |
BP (mp-1008559) | 0.0169 | 0.011 | 2 |
BN (mp-2653) | 0.0169 | 0.095 | 2 |
GaAs (mp-8883) | 0.0222 | 0.012 | 2 |
SiGe (mp-978534) | 0.0178 | 0.037 | 2 |
Ge (mp-1007760) | 0.0206 | 0.121 | 1 |
Si (mp-165) | 0.0136 | 0.011 | 1 |
C (mp-569517) | 0.2377 | 0.145 | 1 |
C (mp-611426) | 0.2056 | 0.146 | 1 |
Ge (mp-1091415) | 0.2224 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-9.0653 eV |
Corrected Energy-36.2611 eV
-36.2611 eV = -36.2611 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)