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-0.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density5.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr2C3 + C |
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†
|
Crossing TypePoint
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 71.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 75.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 225.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 235.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 202.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 107.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 206.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 206.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 271.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 278.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 76.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 35.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 165.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 143.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 155.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 177.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 324.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 126.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 177.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 353.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 107.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 143.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 155.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 303.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 225.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 286.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 179.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 107.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.3 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 271.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 294.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 179.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 101.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 271.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 126.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 177.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 240.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 271.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 278.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 76 | 13 | 0 | 0 | 0 |
76 | 145 | 13 | 0 | 0 | 0 |
13 | 13 | 361 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.6 | -5 | -0.2 | 0 | 0 | 0 |
-5 | 9.6 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | 280.6 | 0 | 0 |
0 | 0 | 0 | 0 | 280.6 | 0 |
0 | 0 | 0 | 0 | 0 | 15.9 |
Shear Modulus GV51 GPa |
Bulk Modulus KV95 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy26.09 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHN (mp-34932) | 0.1465 | 0.000 | 3 |
BaSiC (mp-1009828) | 0.5737 | 0.874 | 3 |
EuC2 (mp-1018177) | 0.0190 | 0.042 | 2 |
LaC2 (mp-2367) | 0.0137 | 0.000 | 2 |
SmC2 (mp-12764) | 0.0292 | 0.022 | 2 |
YbC2 (mp-1100) | 0.0270 | 0.061 | 2 |
NdC2 (mp-2297) | 0.0109 | 0.019 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 C |
Final Energy/Atom-7.8482 eV |
Corrected Energy-23.5447 eV
-23.5447 eV = -23.5447 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)