Final Magnetic Moment0.019 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-0.268 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density8.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr5Tl3 + 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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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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> | <0 0 1> | 329.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 144.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 219.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 301.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 82.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 137.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 197.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 240.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 144.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 48.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.8 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 221.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 118.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 197.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 136.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 276.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 288.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 276.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 356.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 276.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 197.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 316.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 316.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 237.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 197.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 158.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 288.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 96.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 240.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 276.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 240.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 118.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 158.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 192.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 158.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 356.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 273.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 219.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 192.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 96.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 118.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
67 | 46 | 24 | 0 | 0 | 0 |
46 | 67 | 24 | 0 | 0 | 0 |
24 | 24 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29.7 | -19.3 | -3.7 | 0 | 0 | 0 |
-19.3 | 29.7 | -3.7 | 0 | 0 | 0 |
-3.7 | -3.7 | 17.1 | 0 | 0 | 0 |
0 | 0 | 0 | 48 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
0 | 0 | 0 | 0 | 0 | 98.1 |
Shear Modulus GV18 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.83 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrCoGe (mp-10394) | 0.0153 | 0.065 | 3 |
CoNiSn (mp-20237) | 0.0272 | 0.161 | 3 |
FeCoGe (mp-1025047) | 0.0556 | 0.050 | 3 |
TiGaPt (mp-22662) | 0.0099 | 0.000 | 3 |
MnAlPt (mp-10892) | 0.0426 | 0.058 | 3 |
Er2In (mp-877) | 0.0021 | 0.000 | 2 |
Nd2Tl (mp-2816) | 0.0017 | 0.004 | 2 |
Ho2In (mp-20686) | 0.0027 | 0.000 | 2 |
Nd2In (mp-21295) | 0.0046 | 0.006 | 2 |
Sm2In (mp-19816) | 0.0000 | 0.000 | 2 |
Ti (mp-72) | 0.0680 | 0.000 | 1 |
Li (mp-1063005) | 0.3764 | 0.019 | 1 |
Hf (mp-1009460) | 0.0788 | 0.045 | 1 |
Hg (mp-10861) | 0.3508 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Tl_d |
Final Energy/Atom-4.2421 eV |
Corrected Energy-25.4527 eV
-25.4527 eV = -25.4527 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)