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-0.305 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density8.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPmGa3 + PmAg3 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 340.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 243.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 243.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 252.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 275.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 340.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 340.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 206.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 194.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 275.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 275.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 168.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 243.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 194.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 206.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 252.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 275.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 84.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 146.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 206.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 68.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 84.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 275.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 84.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 206.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 194.6 |
C (mp-66) | <1 1 0> | <1 1 1> | 252.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 340.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 275.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 243.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 243.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 206.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 243.3 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 252.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 243.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 48.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 68.8 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 84.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 194.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 68.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 292.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 243.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 292.0 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 275.3 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 206.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 194.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
78 | 64 | 64 | 0 | 0 | 0 |
64 | 78 | 64 | 0 | 0 | 0 |
64 | 64 | 78 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
48.4 | -21.8 | -21.8 | 0 | 0 | 0 |
-21.8 | 48.4 | -21.8 | 0 | 0 | 0 |
-21.8 | -21.8 | 48.4 | 0 | 0 | 0 |
0 | 0 | 0 | 70.1 | 0 | 0 |
0 | 0 | 0 | 0 | 70.1 | 0 |
0 | 0 | 0 | 0 | 0 | 70.1 |
Shear Modulus GV11 GPa |
Bulk Modulus KV68 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH68 GPa |
Elastic Anisotropy0.60 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaSnPd2 (mp-977110) | 0.0000 | 0.001 | 3 |
SmYAg2 (mp-972528) | 0.0000 | 0.000 | 3 |
PrErIn2 (mp-976159) | 0.0000 | 0.000 | 3 |
Al2PdRu (mp-862715) | 0.0000 | 0.000 | 3 |
Tm2OsRu (mp-865383) | 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 |
K3Cd (mp-983062) | 0.0000 | 0.057 | 2 |
K3Sc (mp-973535) | 0.0000 | 0.615 | 2 |
Ag3Ge (mp-985283) | 0.0000 | 0.100 | 2 |
Li3Zn (mp-976412) | 0.0000 | 0.006 | 2 |
PmCd3 (mp-862899) | 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 | 0.446 | 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: Pm_3 Ga_d Ag |
Final Energy/Atom-3.6656 eV |
Corrected Energy-14.6624 eV
-14.6624 eV = -14.6624 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)