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-0.293 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. |
Density9.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.909 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 MauguinPn3m [224] |
HallP 4n 2 3 1n |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 200.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 121.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 171.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 283.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 49.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 143.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 85.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 198.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 80.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 257.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 161.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 198.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 323.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 346.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 247.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 121.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 346.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 323.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 161.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 148.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 323.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 247.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 121.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 121.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 161.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 257.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 242.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 198.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 257.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 198.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 198.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 343.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 143.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 198.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 200.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 314.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 228.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 121.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 257.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 161.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 283.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 143.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
81 | 56 | 56 | 0 | 0 | 0 |
56 | 81 | 56 | 0 | 0 | 0 |
56 | 56 | 81 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
28.8 | -11.8 | -11.8 | 0 | 0 | 0 |
-11.8 | 28.8 | -11.8 | 0 | 0 | 0 |
-11.8 | -11.8 | 28.8 | 0 | 0 | 0 |
0 | 0 | 0 | 84.9 | 0 | 0 |
0 | 0 | 0 | 0 | 84.9 | 0 |
0 | 0 | 0 | 0 | 0 | 84.9 |
Shear Modulus GV12 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR64 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.41 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.96 | 0.00 | 0.00 |
0.00 | 6.96 | 0.00 |
0.00 | 0.00 | 6.96 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.15 | 0.00 | 0.00 |
0.00 | 7.15 | 0.00 |
0.00 | 0.00 | 7.15 |
Polycrystalline dielectric constant
εpoly∞
6.96
|
Polycrystalline dielectric constant
εpoly
7.15
|
Refractive Index n2.64 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ag3AuS2 (mp-34460) | 0.4518 | 0.000 | 3 |
Be(CN)2 (mp-35687) | 0.7135 | 0.226 | 3 |
AlPO4 (mp-545974) | 0.4537 | 0.011 | 3 |
Mg2ZnN2 (mp-1029265) | 0.7128 | 1.954 | 3 |
ZnSO4 (mp-545756) | 0.6996 | 0.038 | 3 |
CuCSN (mp-672285) | 0.7330 | 0.157 | 4 |
CuCSN (mp-559044) | 0.7279 | 0.157 | 4 |
PtO2 (mp-20119) | 0.0000 | 0.794 | 2 |
Cs2Se (mp-1011697) | 0.0000 | 0.306 | 2 |
Pd2O (mp-10729) | 0.0000 | 0.140 | 2 |
Zr2O (mp-10735) | 0.0000 | 0.228 | 2 |
Ag2O (mp-353) | 0.0000 | 0.000 | 2 |
C (mp-1095534) | 0.6917 | 1.121 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Au S |
Final Energy/Atom-3.6334 eV |
Corrected Energy-23.1275 eV
-23.1275 eV = -21.8005 eV (uncorrected energy) - 1.3269 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)