Final Magnetic Moment0.015 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-0.124 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density8.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPrCu5 + Cu |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
|
SubclassificationES†
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 123.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 311.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 259.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 328.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 198.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 276.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 259.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 259.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 207.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 92.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 311.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 205.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 287.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 196.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 207.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 259.3 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 276.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 205.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 155.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 184.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 294.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 155.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 92.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 132.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 287.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 207.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 259.3 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 276.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 328.8 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 287.7 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 287.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 330.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 207.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 294.9 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 330.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 276.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 247.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 259.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 198.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 328.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 287.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 287.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 155.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 198.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 92.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 207.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 207.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 66.2 |
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 |
---|---|---|---|
CeCu5Sn (mp-637204) | 0.4792 | 0.000 | 3 |
ThInCu5 (mp-21670) | 0.4791 | 0.000 | 3 |
LuNi5Sn (mp-865201) | 0.4009 | 0.000 | 3 |
CeCu5Au (mp-12562) | 0.3697 | 0.000 | 3 |
ThCu5Sn (mp-13413) | 0.4896 | 0.000 | 3 |
LaCu6 (mp-30590) | 0.1681 | 0.000 | 2 |
PrCu6 (mp-30698) | 0.2608 | 0.003 | 2 |
ThCu6 (mp-12834) | 0.2671 | 0.000 | 2 |
CeCu6 (mp-581942) | 0.1451 | 0.000 | 2 |
NdCu6 (mp-1945) | 0.0763 | 0.003 | 2 |
Rb (mp-656615) | 0.6465 | 0.023 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Cu_pv |
Final Energy/Atom-4.3208 eV |
Corrected Energy-120.9825 eV
-120.9825 eV = -120.9825 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)