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-0.381 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 175.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 218.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 175.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 141.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 200.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 300.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 177.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 212.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 263.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 273.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 318.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 166.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 200.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 109.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 241.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 153.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 318.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 150.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 200.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 247.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 166.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 318.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 247.9 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 200.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 318.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 250.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 329.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 208.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 50.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 177.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 100.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 285.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 125.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 329.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 177.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 247.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 164.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 273.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 50.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 43.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 250.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 285.6 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 200.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 175.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 141.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 125.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 87.9 |
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 |
---|---|---|---|
ScGa5Ni (mp-1025191) | 0.0279 | 0.000 | 3 |
TbIn5Rh (mp-20635) | 0.0400 | 0.000 | 3 |
YbIn5Ir (mp-636565) | 0.0721 | 0.000 | 3 |
HoIn5Rh (mp-12940) | 0.0378 | 0.000 | 3 |
DyIn5Rh (mp-20996) | 0.0471 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 In_d Rh_pv |
Final Energy/Atom-3.6146 eV |
Corrected Energy-25.3021 eV
Uncorrected energy = -25.3021 eV
Corrected energy = -25.3021 eV
|
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)