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 / Atom0.192 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.192 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr + Li |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 1 1> | <1 1 1> | 281.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 229.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 306.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 153.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 229.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 281.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 270.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 281.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 270.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 216.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 229.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 216.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 281.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 270.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 270.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 270.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 93.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 270.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 306.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 229.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 270.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 229.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 306.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 216.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 229.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 270.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 270.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 270.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 324.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 270.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 281.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 306.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 216.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 153.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 216.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 216.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 270.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 153.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 54.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 229.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 216.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 324.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 270.6 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 306.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 229.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 216.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 1 0> | 229.6 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 270.6 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 270.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | 25 | 25 | 0 | 0 | 0 |
25 | 8 | 25 | 0 | 0 | 0 |
25 | 25 | 8 | 0 | 0 | 0 |
0 | 0 | 0 | -2 | 0 | 0 |
0 | 0 | 0 | 0 | -2 | 0 |
0 | 0 | 0 | 0 | 0 | -2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-32.2 | 24.7 | 24.7 | 0 | 0 | 0 |
24.7 | -32.2 | 24.7 | 0 | 0 | 0 |
24.7 | 24.7 | -32.2 | 0 | 0 | 0 |
0 | 0 | 0 | -460.3 | 0 | 0 |
0 | 0 | 0 | 0 | -460.3 | 0 |
0 | 0 | 0 | 0 | 0 | -460.3 |
Shear Modulus GV-5 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR-3 GPa |
Bulk Modulus KR19 GPa |
Shear Modulus GVRH-4 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy2.75 |
Poisson's Ratio0.61 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiErHg2 (mp-862618) | 0.0000 | 0.000 | 3 |
Pm2CuOs (mp-863668) | 0.0000 | 0.000 | 3 |
YAlAg2 (mp-865504) | 0.0000 | 0.005 | 3 |
Yb2HgGe (mp-865909) | 0.0000 | 0.000 | 3 |
Er2IrRu (mp-867214) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Ho (mp-982663) | 0.0000 | 0.590 | 2 |
Tl3Zn (mp-981380) | 0.0000 | 0.130 | 2 |
Si3Ru (mp-978509) | 0.0000 | 0.564 | 2 |
Li3Pu (mp-977299) | 0.0000 | 1.052 | 2 |
MnV3 (mp-864984) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Pr_3 |
Final Energy/Atom-2.4349 eV |
Corrected Energy-9.7398 eV
-9.7398 eV = -9.7398 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)