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 / Atom-1.115 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density7.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg5BiO4 + Bi2O3 |
Band Gap0.829 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 105.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 142.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 223.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 237.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 35.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 129.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 195.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 294.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 223.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 246.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 176.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 164.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 317.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 223.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 82.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 166.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 199.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 152.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 82.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 244.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 82.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 237.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 223.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 246.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 176.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 317.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 188.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 223.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 164.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 317.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 294.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 317.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 146.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 129.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 82.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 47.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 223.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 317.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 244.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 305.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 247.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 117.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 329.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 47.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
115 | 54 | 74 | 0 | 0 | 0 |
54 | 115 | 74 | 0 | 0 | 0 |
74 | 74 | 183 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.8 | -3.6 | -3.8 | 0 | 0 | 0 |
-3.6 | 12.8 | -3.8 | 0 | 0 | 0 |
-3.8 | -3.8 | 8.5 | 0 | 0 | 0 |
0 | 0 | 0 | 119.4 | 0 | 0 |
0 | 0 | 0 | 0 | 119.4 | 0 |
0 | 0 | 0 | 0 | 0 | 32.8 |
Shear Modulus GV23 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR83 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy2.87 |
Poisson's Ratio0.40 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Bi O |
Final Energy/Atom-4.9187 eV |
Corrected Energy-42.1586 eV
-42.1586 eV = -39.3494 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)