Final Magnetic Moment0.025 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 / Atom0.188 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.191 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. |
Density1.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbMg149 + 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 125.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 113.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 291.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 180.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 319.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 90.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 291.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 208.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 239.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 270.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 120.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 333.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 208.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 125.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 208.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 319.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 333.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 291.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 208.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 319.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 208.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 270.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 333.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 208.3 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 208.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 270.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 83.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 159.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 180.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 239.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 180.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 270.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 41.7 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 180.2 |
BN (mp-984) | <0 0 1> | <1 0 1> | 180.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 208.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 166.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 41.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 319.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 208.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 208.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | 11 | 11 | 0 | 0 | 0 |
11 | 8 | 11 | 0 | 0 | 0 |
11 | 11 | 8 | 0 | 0 | 0 |
0 | 0 | 0 | -0 | 0 | 0 |
0 | 0 | 0 | 0 | -0 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-169.4 | 101 | 101.2 | 0 | 0 | 0 |
101 | -168.6 | 101 | 0 | 0 | 0 |
101.2 | 101 | -169.4 | 0 | 0 | 0 |
0 | 0 | 0 | -23911.9 | 0 | 0 |
0 | 0 | 0 | 0 | -23965.1 | 0 |
0 | 0 | 0 | 0 | 0 | -23911.9 |
Shear Modulus GV-1 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH-0 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy50.76 |
Poisson's Ratio0.52 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.1451 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0819 | 0.141 | 3 |
CrCoPt2 (mp-570863) | 0.1466 | 0.034 | 3 |
GaFeNi2 (mp-1065359) | 0.1546 | 0.065 | 3 |
FeNiPt2 (mp-13463) | 0.0477 | 0.000 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1774 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2846 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3377 | 0.193 | 4 |
Li3Pd (mp-976281) | 0.0154 | 0.003 | 2 |
TiPd (mp-1056985) | 0.0323 | 0.014 | 2 |
NbIr (mp-1359) | 0.0199 | 0.000 | 2 |
MgIn (mp-2313) | 0.0109 | 0.000 | 2 |
ZrHg (mp-2510) | 0.0261 | 0.000 | 2 |
Ce (mp-567332) | 0.1339 | 0.000 | 1 |
Pr (mp-567630) | 0.1035 | 0.008 | 1 |
Sc (mp-1055932) | 0.1353 | 0.052 | 1 |
Ca (mp-45) | 0.0220 | 0.000 | 1 |
Rb (mp-12628) | 0.1574 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Mg_pv |
Final Energy/Atom-0.9471 eV |
Corrected Energy-3.7885 eV
-3.7885 eV = -3.7885 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)