Final Magnetic Moment1.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.071 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. |
Density5.98 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 |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.000 | 198.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.001 | 198.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.003 | 85.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.005 | 28.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.005 | 198.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.007 | 198.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.010 | 164.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.019 | 113.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.022 | 136.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.023 | 28.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.024 | 164.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.025 | 198.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.029 | 85.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.032 | 28.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.034 | 315.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.039 | 157.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.047 | 198.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.047 | 157.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.048 | 189.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.052 | 198.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.053 | 113.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.053 | 113.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.057 | 136.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.061 | 164.1 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.062 | 236.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.064 | 331.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.070 | 113.4 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.073 | 118.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.073 | 311.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.073 | 236.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.074 | 198.4 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.078 | 246.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.082 | 315.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.093 | 164.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.094 | 157.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.094 | 28.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.095 | 28.3 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.104 | 136.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.106 | 276.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.106 | 198.4 |
NaCl (mp-22862) | <1 1 1> | <1 0 1> | 0.117 | 275.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.118 | 118.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.120 | 331.7 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.123 | 246.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.130 | 275.8 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.134 | 328.3 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 0.135 | 276.1 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.138 | 300.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.148 | 218.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 0.148 | 220.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 58 | 30 | 0 | 0 | 0 |
58 | 154 | 30 | 0 | 0 | 0 |
30 | 30 | 236 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.7 | -2.8 | -0.6 | 0 | 0 | 0 |
-2.8 | 7.7 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 125.4 | 0 | 0 |
0 | 0 | 0 | 0 | 125.4 | 0 |
0 | 0 | 0 | 0 | 0 | 20.9 |
Shear Modulus GV41 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR86 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH86 GPa |
Elastic Anisotropy7.51 |
Poisson's Ratio0.35 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ba_sv Co O |
Final Energy/Atom-6.0426 eV |
Corrected Energy-68.3882 eV
-68.3882 eV = -60.4264 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)
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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)