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-0.740 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. |
Density9.97 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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%)
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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] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.001 | 144.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.002 | 62.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.005 | 62.5 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.006 | 72.1 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.007 | 270.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.007 | 216.4 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.008 | 36.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.009 | 206.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.009 | 270.7 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.019 | 216.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.020 | 88.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.024 | 145.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.025 | 72.1 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 0.027 | 270.7 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.028 | 166.6 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.029 | 291.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.030 | 270.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 0.036 | 72.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.039 | 144.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.040 | 229.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 0.043 | 270.7 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.044 | 288.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.045 | 229.3 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 0.047 | 270.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.053 | 270.7 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.058 | 270.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.061 | 208.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.062 | 83.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.065 | 208.3 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.066 | 20.8 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 0.066 | 270.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.072 | 270.7 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.074 | 187.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.075 | 83.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.075 | 144.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 0.077 | 206.3 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.078 | 166.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.081 | 104.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.081 | 312.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.081 | 354.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.083 | 312.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.085 | 229.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.086 | 270.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.087 | 206.3 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.097 | 187.4 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.099 | 206.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.102 | 312.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.105 | 291.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.110 | 62.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.111 | 62.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 56 | 27 | 0 | 0 | 0 |
56 | 83 | 27 | 0 | 0 | 0 |
27 | 27 | 48 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.1 | -13.9 | -5.2 | 0 | 0 | 0 |
-13.9 | 23.1 | -5.2 | 0 | 0 | 0 |
-5.2 | -5.2 | 26.6 | 0 | 0 | 0 |
0 | 0 | 0 | 52 | 0 | 0 |
0 | 0 | 0 | 0 | 52 | 0 |
0 | 0 | 0 | 0 | 0 | 74.1 |
Shear Modulus GV17 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR41 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy0.50 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdSbPd (mp-1018815) | 0.0208 | 0.000 | 3 |
LaZnGa (mp-1018757) | 0.0232 | 0.000 | 3 |
LaCuPb (mp-1018741) | 0.0146 | 0.019 | 3 |
EuAgSb (mp-22707) | 0.0154 | 0.000 | 3 |
TmCuGe (mp-1077392) | 0.0195 | 0.000 | 3 |
YbGa2 (mp-13449) | 0.1346 | 0.065 | 2 |
LaCu2 (mp-2051) | 0.1147 | 0.000 | 2 |
BaAg2 (mp-1241) | 0.1621 | 0.000 | 2 |
ScSi2 (mp-2841) | 0.1592 | 0.188 | 2 |
ZrBe2 (mp-1252) | 0.1229 | 0.029 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Au |
Final Energy/Atom-3.5627 eV |
Corrected Energy-10.6881 eV
-10.6881 eV = -10.6881 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)