Final Magnetic Moment0.117 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 / Atom0.069 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density2.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbCd13 + Rb |
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 MauguinI4/mmm [139] |
Hall-I 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 278.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 357.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 317.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 159.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 238.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 269.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 113.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 89.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 198.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 198.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 89.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 269.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 357.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 198.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 198.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 198.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 269.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 278.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 113.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 278.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 269.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 198.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 317.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 278.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 269.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 159.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 238.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 198.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 198.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 241.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 198.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 159.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 119.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 269.2 |
BN (mp-984) | <1 1 0> | <1 0 1> | 269.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 278.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 119.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 317.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 159.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 227.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0750 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0429 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0377 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0378 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0321 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1966 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3442 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3874 | 0.193 | 4 |
Sm3Mg (mp-978849) | 0.0061 | 0.060 | 2 |
Ce3Dy (mp-985557) | 0.0058 | 0.095 | 2 |
NaAg3 (mp-973174) | 0.0047 | 0.072 | 2 |
NaPd3 (mp-976971) | 0.0058 | 0.009 | 2 |
VPd3 (mp-873) | 0.0058 | 0.006 | 2 |
Sc (mp-36) | 0.0343 | 0.048 | 1 |
Sm (mp-21377) | 0.0335 | 0.011 | 1 |
Hg (mp-753304) | 0.0338 | 0.012 | 1 |
Th (mp-37) | 0.0312 | 0.000 | 1 |
Dy (mp-10750) | 0.0350 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Cd |
Final Energy/Atom-0.8972 eV |
Corrected Energy-3.5889 eV
-3.5889 eV = -3.5889 eV (uncorrected energy)
|
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)