Final Magnetic Moment1.215 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.049 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density8.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr2Co17 + Pr5Co2 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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> | 289.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 126.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 334.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 356.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 356.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 289.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 222.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 253.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 66.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 111.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 356.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 356.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 89.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 200.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 356.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 356.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 89.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 253.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 253.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 289.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 200.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 267.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 267.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 356.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 356.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 89.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 66.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 89.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 22.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 156.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 245.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 22.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 200.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 267.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 356.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 356.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 89.1 |
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 |
---|---|---|---|
YbAl2Cu (mp-977428) | 0.3397 | 0.000 | 3 |
Y3Al7Cu2 (mp-865990) | 0.4385 | 0.000 | 3 |
Ca3Al7Cu2 (mp-10876) | 0.4182 | 0.000 | 3 |
CaMg2Ni9 (mp-12695) | 0.4403 | 0.003 | 3 |
Ca3Al7Ag2 (mp-11430) | 0.3935 | 0.000 | 3 |
LaNi3 (mp-2764) | 0.1426 | 0.002 | 2 |
NdCo3 (mp-1095461) | 0.0810 | 0.076 | 2 |
NdNi3 (mp-1095561) | 0.1287 | 0.000 | 2 |
TbCo3 (mp-1095562) | 0.1228 | 0.000 | 2 |
DyCo3 (mp-568945) | 0.1508 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Co |
Final Energy/Atom-6.4775 eV |
Corrected Energy-77.7301 eV
-77.7301 eV = -77.7301 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)