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-0.464 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.544 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. |
Density5.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbAgO |
Band Gap0.147 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 203.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 203.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 285.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 285.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 172.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 211.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 282.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 172.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 325.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 325.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 325.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 203.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 288.1 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 203.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 282.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 288.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 282.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 40.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 57.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 70.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 282.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 282.3 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 282.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 163.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 325.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 282.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 203.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 285.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 230.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 285.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 163.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 172.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 244.5 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 141.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 230.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 70.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 163.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 230.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 211.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 203.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
32 | -17 | -17 | 0 | 0 | 0 |
-17 | 32 | -17 | 0 | 0 | 0 |
-17 | -17 | 32 | 0 | 0 | 0 |
0 | 0 | 0 | -279 | 0 | 0 |
0 | 0 | 0 | 0 | -279 | 0 |
0 | 0 | 0 | 0 | 0 | -279 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-268.6 | -289 | -289 | 0 | 0 | 0 |
-289 | -268.6 | -289 | 0 | 0 | 0 |
-289 | -289 | -268.6 | 0 | 0 | 0 |
0 | 0 | 0 | -3.6 | 0 | 0 |
0 | 0 | 0 | 0 | -3.6 | 0 |
0 | 0 | 0 | 0 | 0 | -3.6 |
Shear Modulus GV-158 GPa |
Bulk Modulus KV-0 GPa |
Shear Modulus GR71 GPa |
Bulk Modulus KR-0 GPa |
Shear Modulus GVRH-43 GPa |
Bulk Modulus KVRH-0 GPa |
Elastic Anisotropy-16.15 |
Poisson's Ratio-0.96 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrBeCd (mp-631509) | 0.0000 | 0.945 | 3 |
TlCoW (mp-631428) | 0.0000 | 1.364 | 3 |
SnRuW (mp-631387) | 0.0000 | 0.714 | 3 |
KTaPt (mp-631314) | 0.0000 | 1.530 | 3 |
LiCdAs (mp-1018135) | 0.0000 | 0.000 | 3 |
Be2Si (mp-1009829) | 0.0000 | 0.235 | 2 |
CrO2 (mp-1009555) | 0.0000 | 0.193 | 2 |
MgH2 (mp-1008901) | 0.0000 | 0.109 | 2 |
Ca2Ge (mp-1009755) | 0.0000 | 0.016 | 2 |
Ti2Ga (mp-1008726) | 0.0000 | 0.827 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ag O |
Final Energy/Atom-3.1507 eV |
Corrected Energy-10.1545 eV
-10.1545 eV = -9.4522 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)