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-1.837 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. |
Density5.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.743 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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 | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 1 0> | 292.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 132.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 308.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 225.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 239.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 133.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 225.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 292.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 150.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 212.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 225.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 105.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 316.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 133.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 105.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 237.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 264.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 133.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 212.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 159.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 186.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 346.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 246.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 140.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 220.6 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 225.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 239.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 133.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 237.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 237.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 133.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 237.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 237.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 133.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 250.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 372.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 225.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 106.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 220.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 292.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 150.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 211.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 133.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 212.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 266.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 225.8 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 225.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 53.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 140.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 70.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 74 | 63 | 0 | -1 | 0 |
74 | 125 | 37 | 0 | -2 | 0 |
63 | 37 | 103 | 0 | -8 | 0 |
0 | 0 | 0 | 21 | 0 | 9 |
-1 | -2 | -8 | 0 | 35 | 0 |
0 | 0 | 0 | 9 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.9 | -5 | -5 | 0 | -1.2 | 0 |
-5 | 11.2 | -1 | 0 | 0.2 | 0 |
-5 | -1 | 13.3 | 0 | 3 | 0 |
0 | 0 | 0 | 53.7 | 0 | -13.5 |
-1.2 | 0.2 | 3 | 0 | 29.3 | 0 |
0 | 0 | 0 | -13.5 | 0 | 30.6 |
Shear Modulus GV32 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.33 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.20 | 0.00 | 1.90 |
0.00 | 21.25 | -0.00 |
1.90 | -0.00 | 5.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.92 | 0.00 | 2.61 |
0.00 | 29.15 | -0.00 |
2.61 | -0.00 | 16.56 |
Polycrystalline dielectric constant
εpoly∞
12.11
|
Polycrystalline dielectric constant
εpoly
20.54
|
Refractive Index n3.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrAuO2 (mp-997094) | 0.3517 | 0.032 | 3 |
BaAuO2 (mp-997009) | 0.6590 | 0.029 | 3 |
CdAgO2 (mp-996963) | 0.7181 | 0.024 | 3 |
BaAgO2 (mp-1096845) | 0.5601 | 0.034 | 3 |
SrAgO2 (mp-997085) | 0.6029 | 0.003 | 3 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ag O |
Final Energy/Atom-5.0904 eV |
Corrected Energy-43.5327 eV
-43.5327 eV = -40.7235 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)