Final Magnetic Moment5.132 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom1.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.214 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb + Mo |
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> | <1 0 1> | 253.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 253.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 253.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 206.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 220.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 289.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 253.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 206.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 168.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 220.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 330.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 330.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 253.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 220.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 330.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 294.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 206.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 206.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 289.3 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 206.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 206.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 330.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 294.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 206.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 124.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 208.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 223.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 289.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 294.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 294.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.7 |
Al (mp-134) | <1 1 0> | <1 0 1> | 253.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 220.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 165.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 206.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 147.1 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 253.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 206.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 165.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-3 | 2 | 2 | 0 | 0 | 0 |
2 | -3 | 2 | 0 | 0 | 0 |
2 | 2 | -3 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
113.2 | 286.3 | 286.8 | 0 | 0 | 0 |
286.3 | 112.9 | 286.3 | 0 | 0 | 0 |
286.8 | 286.3 | 113.2 | 0 | 0 | 0 |
0 | 0 | 0 | 299 | 0 | 0 |
0 | 0 | 0 | 0 | 299.4 | 0 |
0 | 0 | 0 | 0 | 0 | 299 |
Shear Modulus GV1 GPa |
Bulk Modulus KV0 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR0 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH0 GPa |
Elastic Anisotropy-4.83 |
Poisson's Ratio-0.85 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCuPt2 (mp-644280) | 0.0097 | 0.000 | 3 |
MnSbRh2 (mp-571163) | 0.1057 | 0.454 | 3 |
VSnRh2 (mp-669918) | 0.1141 | 0.011 | 3 |
CrSnRh2 (mp-1018066) | 0.0066 | 0.176 | 3 |
AlCuPt2 (mp-12550) | 0.0824 | 0.000 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.6893 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.6436 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.6733 | 0.193 | 4 |
K3Mo (mp-973974) | 0.0359 | 1.169 | 2 |
Si3Ag (mp-978524) | 0.0327 | 0.545 | 2 |
TbAg3 (mp-980060) | 0.0035 | 0.040 | 2 |
ThPb (mp-19889) | 0.0131 | 0.052 | 2 |
MgZn (mp-1094862) | 0.0262 | 0.045 | 2 |
Hg (mp-975272) | 0.5461 | 0.001 | 1 |
K (mp-972981) | 0.5076 | 0.008 | 1 |
Hg (mp-569360) | 0.4754 | 0.001 | 1 |
Eu (mp-1057315) | 0.5237 | 0.000 | 1 |
Pr (mp-1009594) | 0.5771 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Mo_pv |
Final Energy/Atom-2.2331 eV |
Corrected Energy-8.9324 eV
-8.9324 eV = -8.9324 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)