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 / Atom0.008 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density1.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap0.001 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*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 5.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.001 | 68.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.001 | 68.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.002 | 84.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.004 | 78.9 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.005 | 184.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.012 | 68.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.045 | 226.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.056 | 84.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.056 | 100.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.061 | 274.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.088 | 100.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.105 | 100.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.122 | 226.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.139 | 142.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.161 | 68.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.168 | 226.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.180 | 316.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.184 | 126.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.196 | 258.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.215 | 179.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.223 | 189.8 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.233 | 163.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.246 | 184.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.267 | 21.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.284 | 210.9 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.293 | 268.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.300 | 210.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.312 | 226.7 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.317 | 210.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.370 | 100.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.377 | 79.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.377 | 184.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.402 | 63.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.419 | 210.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.466 | 279.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.480 | 100.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.481 | 110.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.487 | 100.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.550 | 36.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.551 | 100.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.623 | 110.7 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.661 | 210.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.667 | 184.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.679 | 321.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.690 | 184.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.712 | 184.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.751 | 258.3 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.756 | 184.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.796 | 253.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
884 | 155 | -1 | 0 | 0 | 0 |
155 | 884 | -1 | 0 | 0 | 0 |
-1 | -1 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 365 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.2 | -0.2 | 0.1 | 0.0 | -0.0 | 0.0 |
-0.2 | 1.2 | 0.1 | 0.0 | 0.0 | 0.0 |
0.1 | 0.1 | 148.2 | 0.0 | 0.0 | 0.0 |
0.0 | 0.0 | 0.0 | 599.6 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 0.0 | 599.6 | 0.0 |
0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 2.7 |
Shear Modulus GV182 GPa |
Bulk Modulus KV231 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH93 GPa |
Bulk Modulus KVRH119 GPa |
Elastic Anisotropy283.78 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-9.2184 eV |
Corrected Energy-110.6211 eV
-110.6211 eV = -110.6211 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)