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-0.763 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.292 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. |
Density5.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaAgO |
Band Gap0.024 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 292.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 130.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 169.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 46.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 32.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.4 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 56.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 46.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 65.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 32.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 260.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 292.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 225.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.1 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 184.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 225.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 195.3 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 225.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 292.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 322.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 225.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 322.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 138.1 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 322.2 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 169.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 281.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 169.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 358.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 338.2 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 338.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 225.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 227.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 225.5 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 225.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 260.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 184.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 56.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.0 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 169.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 276.2 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 225.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 184.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 46.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
116 | 30 | 30 | 0 | 0 | 0 |
30 | 116 | 30 | 0 | 0 | 0 |
30 | 30 | 116 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.6 | -2.0 | -2.0 | -0.0 | 0.0 | -0.0 |
-2.0 | 9.6 | -2.0 | -0.0 | -0.0 | 0.0 |
-2.0 | -2.0 | 9.6 | 0.0 | -0.0 | -0.0 |
-0.0 | -0.0 | 0.0 | 79.5 | -0.0 | -0.0 |
0.0 | -0.0 | -0.0 | -0.0 | 79.5 | -0.0 |
-0.0 | 0.0 | -0.0 | -0.0 | -0.0 | 79.5 |
Shear Modulus GV25 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy2.07 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeReB (mp-631537) | 0.0000 | 1.250 | 3 |
BiMoRh (mp-631482) | 0.0000 | 0.700 | 3 |
TeRuPb (mp-631365) | 0.0000 | 1.292 | 3 |
ScVFe (mp-631302) | 0.0000 | 0.846 | 3 |
MnNiGe (mp-1062162) | 0.0000 | 0.108 | 3 |
Ca2Sn (mp-1009730) | 0.0000 | 0.030 | 2 |
Ca2Ge (mp-1009755) | 0.0000 | 0.016 | 2 |
Ti2Ge (mp-1008727) | 0.0000 | 0.849 | 2 |
Ca2Pb (mp-1009756) | 0.0000 | 0.036 | 2 |
Ca2Rh (mp-1063314) | 0.0000 | 0.036 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ag O |
Final Energy/Atom-3.5603 eV |
Corrected Energy-11.3831 eV
-11.3831 eV = -10.6808 eV (uncorrected energy) - 0.7023 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)