Final Magnetic Moment0.001 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-1.066 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.425 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 ToPrAs |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
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%)
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] |
---|---|---|---|
C (mp-48) | <1 0 1> | <1 1 0> | 163.9 |
C (mp-48) | <1 1 0> | <1 0 0> | 103.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 72.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 193.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 128.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 180.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 95.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 193.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 281.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 138.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 193.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.4 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 193.2 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 310.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 154.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 160.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 60.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 1> | 262.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 254.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 180.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 277.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 277.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 244.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 138.6 |
BN (mp-984) | <1 0 0> | <1 1 1> | 119.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 180.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 109.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 1> | 262.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 18.2 |
Al (mp-134) | <1 1 1> | <1 1 0> | 54.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 36.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 145.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 286.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 180.3 |
C (mp-48) | <0 0 1> | <1 0 1> | 120.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 215.6 |
C (mp-48) | <1 1 1> | <1 1 0> | 200.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 77.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 77.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 160.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 54.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 167.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 29 | 29 | 0 | 0 | 0 |
29 | 152 | 20 | 0 | 0 | 0 |
29 | 20 | 152 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | -23 | 0 |
0 | 0 | 0 | 0 | 0 | -23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 7 | -0.5 | 0 | 0 | 0 |
-1.9 | -0.5 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 32.5 | 0 | 0 |
0 | 0 | 0 | 0 | -44.1 | 0 |
0 | 0 | 0 | 0 | 0 | -44.1 |
Shear Modulus GV19 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR-300 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH-140 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy-5.29 |
Poisson's Ratio5.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.2985 | 0.286 | 3 |
CeBi (mp-635471) | 0.0299 | 0.161 | 2 |
SmAs (mp-1009814) | 0.0231 | 0.448 | 2 |
NdSb (mp-1213) | 0.0404 | 0.254 | 2 |
LaSb (mp-10177) | 0.0429 | 0.216 | 2 |
PrSb (mp-1644) | 0.0024 | 0.247 | 2 |
Sc (mp-601273) | 0.2965 | 0.128 | 1 |
Pr (mp-568938) | 0.3388 | 0.086 | 1 |
Pa (mp-62) | 0.2406 | 0.027 | 1 |
Pr (mp-1056311) | 0.1811 | 0.086 | 1 |
Sn (mp-55) | 0.0670 | 0.063 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 As |
Final Energy/Atom-5.7859 eV |
Corrected Energy-11.5718 eV
-11.5718 eV = -11.5718 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)