Final Magnetic Moment0.001 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-2.578 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaAgO2 |
Band Gap2.910 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 242.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 305.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 267.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 191.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 369.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 305.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 229.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 218.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 204.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 165.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 267.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 249.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 331.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 127.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 124.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 165.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 267.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 286.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 267.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 191.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 89.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 51.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 12.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 204.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 280.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 318.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 218.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 255.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 140.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 102.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 165.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 191.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 89.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 267.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 191.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 89.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 204.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 68 | 84 | -3 | 0 | 0 |
68 | 155 | 84 | 3 | 0 | 0 |
84 | 84 | 195 | 0 | 0 | 0 |
-3 | 3 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | -3 |
0 | 0 | 0 | 0 | -3 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -2.7 | -2.9 | 6.6 | 0 | 0 |
-2.7 | 9.3 | -2.9 | -6.6 | 0 | 0 |
-2.9 | -2.9 | 7.6 | 0 | 0 | 0 |
6.6 | -6.6 | 0 | 175.8 | 0 | 0 |
0 | 0 | 0 | 0 | 175.8 | 13.1 |
0 | 0 | 0 | 0 | 13.1 | 23.9 |
Shear Modulus GV29 GPa |
Bulk Modulus KV109 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH107 GPa |
Elastic Anisotropy7.27 |
Poisson's Ratio0.41 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ag O |
Final Energy/Atom-6.6431 eV |
Corrected Energy-27.9768 eV
-27.9768 eV = -26.5722 eV (uncorrected energy) - 1.4046 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)