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-0.474 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density6.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr(SiAg)2 + Pr14Ag51 + PrSi |
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 MauguinI41md [109] |
HallI 4bw 2 |
Point Group4mm |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 128.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 220.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 65.3 |
C (mp-48) | <1 1 1> | <1 0 1> | 67.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 275.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 261.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 294.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 326.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 312.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 326.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 165.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 326.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 276.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 110.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 326.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 330.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 165.5 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 276.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 312.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 257.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 330.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 261.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 36.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 257.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 183.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 294.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 261.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 294.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 203.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 92.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 326.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 202.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 92.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 92.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 294.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 165.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 55.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 276.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 282.3 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 92.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 91.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 165.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 72 | 61 | 0 | 0 | 0 |
72 | 101 | 61 | 0 | 0 | 0 |
61 | 61 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.1 | -12.9 | -3.5 | 0 | 0 | 0 |
-12.9 | 21.1 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 10.1 | 0 | 0 | 0 |
0 | 0 | 0 | 31.4 | 0 | 0 |
0 | 0 | 0 | 0 | 31.4 | 0 |
0 | 0 | 0 | 0 | 0 | 29.1 |
Shear Modulus GV30 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH81 GPa |
Elastic Anisotropy0.60 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ThSiPt (mp-1025098) | 0.0216 | 0.000 | 3 |
LaPRh (mp-1070925) | 0.0484 | 0.000 | 3 |
GdSiPt (mp-1071675) | 0.0248 | 0.000 | 3 |
CeSiPt (mp-1072580) | 0.0438 | 0.000 | 3 |
LaGePt (mp-1077797) | 0.0281 | 0.000 | 3 |
GdSi2 (mp-1076954) | 0.0998 | 0.000 | 2 |
ThSi2 (mp-2844) | 0.0876 | 0.003 | 2 |
PuSi2 (mp-21105) | 0.0851 | 0.000 | 2 |
TbSi2 (mp-1077398) | 0.1019 | 0.008 | 2 |
SmSi2 (mp-13955) | 0.0935 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Si Ag |
Final Energy/Atom-4.8201 eV |
Corrected Energy-28.9207 eV
-28.9207 eV = -28.9207 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)