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-0.291 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. |
Density6.76 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%)
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 1 0> | 293.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 220.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 311.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 259.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 220.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 220.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 220.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 259.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 146.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 293.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 155.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 146.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 51.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 220.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 89.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 269.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 269.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 207.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 259.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 259.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 259.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 293.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 293.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 259.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 259.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 259.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 155.8 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 311.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 259.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 146.9 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 311.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 259.6 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 269.8 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 220.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 220.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 311.6 |
C (mp-48) | <1 0 0> | <1 1 0> | 293.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 259.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 220.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 220.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 259.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 259.6 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 103.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 146.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 89.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 155.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 220.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 259.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 259.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmErTl2 (mp-978543) | 0.0000 | 0.002 | 3 |
Ho2MgIn (mp-977392) | 0.0000 | 0.000 | 3 |
PmDyMg2 (mp-862902) | 0.0000 | 0.000 | 3 |
TiSiTc2 (mp-865669) | 0.0000 | 0.000 | 3 |
CaMgTl2 (mp-867266) | 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 |
ZnHg3 (mp-971757) | 0.0000 | 0.122 | 2 |
Li3Sm (mp-977286) | 0.0000 | 0.209 | 2 |
Si3Ge (mp-972751) | 0.0000 | 0.528 | 2 |
Li3Nd (mp-976264) | 0.0000 | 0.197 | 2 |
K3Sn (mp-973614) | 0.0000 | 0.105 | 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: Pr_3 Mg_pv Ag |
Final Energy/Atom-3.3025 eV |
Corrected Energy-13.2101 eV
-13.2101 eV = -13.2101 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)