Final Magnetic Moment0.140 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 / Atom0.502 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.502 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. |
Density5.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb + Pr |
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%)
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 200.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 147.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 300.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 206.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 200.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 133.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 265.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 300.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 200.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 60.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 265.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 133.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 235.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 200.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 324.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 235.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 235.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 254.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 265.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 254.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 353.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 200.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 265.4 |
BN (mp-984) | <1 0 1> | <1 0 1> | 200.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 169.9 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 118.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 300.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 177.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 353.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 324.4 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 269.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 147.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 59.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 235.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 147.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 147.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 88.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 147.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 324.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
27 | 22 | 19 | 0 | 0 | 0 |
22 | 27 | 19 | 0 | 0 | 0 |
19 | 19 | 29 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
105.3 | -65 | -26.2 | 0 | 0 | 0 |
-65 | 105.3 | -26.2 | 0 | 0 | 0 |
-26.2 | -26.2 | 68.7 | 0 | 0 | 0 |
0 | 0 | 0 | 97.1 | 0 | 0 |
0 | 0 | 0 | 0 | 97.1 | 0 |
0 | 0 | 0 | 0 | 0 | 69.2 |
Shear Modulus GV9 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR22 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH22 GPa |
Elastic Anisotropy1.86 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0470 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0573 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0656 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0556 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0588 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1861 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3338 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3784 | 0.193 | 4 |
Li3Co (mp-976017) | 0.0053 | 0.329 | 2 |
Th3Br (mp-979116) | 0.0001 | 0.617 | 2 |
Nd3Mg (mp-976421) | 0.0070 | 0.053 | 2 |
Ni3Au (mp-976818) | 0.0018 | 0.097 | 2 |
NaBi (mp-22924) | 0.0018 | 0.000 | 2 |
Pr (mp-97) | 0.0550 | 0.008 | 1 |
Sm (mp-21377) | 0.0546 | 0.010 | 1 |
Th (mp-37) | 0.0592 | 0.000 | 1 |
Rb (mp-12628) | 0.0545 | 0.015 | 1 |
La (mp-156) | 0.0428 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Pr_3 |
Final Energy/Atom-3.3284 eV |
Corrected Energy-13.3138 eV
-13.3138 eV = -13.3138 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)