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-1.761 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. |
Density6.56 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-11714) | <1 1 0> | <1 1 1> | 0.001 | 325.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.002 | 150.3 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 0.006 | 207.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.007 | 210.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.009 | 225.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.010 | 259.1 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.012 | 210.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.014 | 113.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.018 | 183.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.019 | 150.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.022 | 169.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.023 | 150.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.024 | 194.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.027 | 99.2 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.031 | 99.2 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 1> | 0.033 | 266.6 |
WSe2 (mp-1821) | <1 1 1> | <1 0 1> | 0.033 | 173.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.036 | 131.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.036 | 99.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.037 | 150.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.038 | 113.4 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 0.051 | 173.6 |
MoS2 (mp-1434) | <1 0 1> | <1 1 1> | 0.051 | 207.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.054 | 150.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.055 | 64.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.057 | 194.3 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.058 | 307.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 1> | 0.065 | 198.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.066 | 248.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.071 | 161.9 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 0.072 | 307.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.072 | 194.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.074 | 64.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.075 | 194.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.075 | 137.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.077 | 307.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.078 | 124.0 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.079 | 259.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.084 | 207.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.085 | 291.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 0 0> | 0.086 | 194.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.087 | 131.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.087 | 160.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.094 | 131.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.096 | 160.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.100 | 259.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.101 | 64.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.101 | 160.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.102 | 173.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.105 | 137.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
115 | 32 | 32 | 0 | 0 | 0 |
32 | 188 | 78 | 0 | 0 | 0 |
32 | 78 | 188 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 6.5 | -2.5 | 0 | 0 | 0 |
-1.1 | -2.5 | 6.5 | 0 | 0 | 0 |
0 | 0 | 0 | 18.4 | 0 | 0 |
0 | 0 | 0 | 0 | 32.7 | 0 |
0 | 0 | 0 | 0 | 0 | 32.7 |
Shear Modulus GV46 GPa |
Bulk Modulus KV86 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH82 GPa |
Elastic Anisotropy0.68 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrFeO2 (mp-24964) | 0.0227 | 0.002 | 3 |
SrCuO2 (mp-37514) | 0.1063 | 0.014 | 3 |
CaCuO2 (mp-4826) | 0.1707 | 0.016 | 3 |
LaNiO2 (mp-25097) | 0.1421 | 0.408 | 3 |
CeCuN2 (mp-1096766) | 0.1453 | 0.137 | 3 |
Ba2Pd(OF)2 (mp-6123) | 0.6091 | 0.052 | 4 |
Sr2Cu(OF)2 (mp-1025280) | 0.6338 | 0.027 | 4 |
Ca3Cu2(BrO2)2 (mp-545706) | 0.7388 | 0.001 | 4 |
CO3 (mp-995196) | 0.5204 | 3.070 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ag O |
Final Energy/Atom-5.0716 eV |
Corrected Energy-21.6909 eV
-21.6909 eV = -20.2863 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)