Final Magnetic Moment0.005 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-0.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 278.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 278.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 236.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 289.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 314.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 289.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 333.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 278.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 278.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 157.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 222.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 236.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 289.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 157.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 96.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 278.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 314.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 278.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 236.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 222.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 236.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 166.9 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 314.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 78.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 111.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 236.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 222.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 111.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 157.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 278.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 157.3 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 314.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 222.5 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 289.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 157.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 278.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 278.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 166.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 314.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 157.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 333.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 289.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 236.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 236.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 278.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 166.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 278.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 111.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 157.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
66 | 37 | 37 | 0 | 0 | 0 |
37 | 66 | 37 | 0 | 0 | 0 |
37 | 37 | 66 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.7 | -8.8 | -8.8 | 0 | 0 | 0 |
-8.8 | 24.7 | -8.8 | 0 | 0 | 0 |
-8.8 | -8.8 | 24.7 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Shear Modulus GV22 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy0.40 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PrBiPd2 (mp-976884) | 0.0000 | 0.081 | 3 |
YHf2Pb (mp-636698) | 0.0000 | 0.534 | 3 |
B2IrCl (mp-631586) | 0.0000 | 2.346 | 3 |
TlTcIr2 (mp-631409) | 0.0000 | 0.779 | 3 |
TaTiTc2 (mp-861912) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Bi (mp-568516) | 0.0000 | 0.022 | 2 |
MnS (mp-556853) | 0.0000 | 0.501 | 2 |
YCd3 (mp-571059) | 0.0000 | 0.020 | 2 |
Rb3Sb (mp-33018) | 0.0000 | 0.032 | 2 |
Br3N (mp-36891) | 0.0000 | 1.872 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Pr_3 Ag |
Final Energy/Atom-3.3618 eV |
Corrected Energy-13.4471 eV
-13.4471 eV = -13.4471 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)