Final Magnetic Moment0.188 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density7.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr(CoB)4 + PrCoC2 + Pr(BC)2 + Pr(CoB)2 |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 339.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 111.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 285.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 81.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 203.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 118.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 118.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 244.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 111.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 285.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 197.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 158.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 339.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 118.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 197.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 277.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 149.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 157.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 190.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 111.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 118.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 339.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 111.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 339.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 122.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 285.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 118.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 334.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 339.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 158.3 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 316.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 68.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 339.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 68.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 339.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 339.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 68.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 277.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 79.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 231.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 299.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 148.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 54.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 68.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 277.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 197.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 339.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 74.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
280 | 146 | 122 | 0 | 0 | 0 |
146 | 280 | 122 | 0 | 0 | 0 |
122 | 122 | 246 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 137 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -2.1 | -1.6 | 0 | 0 | 0 |
-2.1 | 5.4 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 25.1 | 0 | 0 |
0 | 0 | 0 | 0 | 25.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.3 |
Shear Modulus GV71 GPa |
Bulk Modulus KV176 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR174 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH175 GPa |
Elastic Anisotropy1.16 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdNi2B2C (mp-6102) | 0.0459 | 0.000 | 4 |
EuNi2B2C (mp-21064) | 0.0737 | 0.000 | 4 |
ThNi2B2C (mp-1025034) | 0.0514 | 0.000 | 4 |
UB2Rh2C (mp-1025127) | 0.1044 | 0.071 | 4 |
CeCo2B2C (mp-1025095) | 0.0682 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Co B C |
Final Energy/Atom-7.2681 eV |
Corrected Energy-43.6085 eV
Uncorrected energy = -43.6085 eV
Corrected energy = -43.6085 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)