Final Magnetic Moment3.166 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.347 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.347 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. |
Density9.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg + Fe |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 295.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 177.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 177.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 217.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 125.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 118.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 236.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 177.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 59.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 209.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 217.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 72.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 177.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 289.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 72.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 59.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 177.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 177.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 334.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 334.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 177.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 217.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 83.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 289.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 209.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 177.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 292.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 209.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 209.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 236.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 334.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 72.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 41.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 59.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 295.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 289.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 83.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 217.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 209.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 125.5 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 118.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 292.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 295.8 |
BN (mp-984) | <1 0 1> | <1 1 1> | 217.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 72.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
126 | 137 | 137 | 0 | 0 | 0 |
137 | 126 | 137 | 0 | 0 | 0 |
137 | 137 | 126 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-64.6 | 33.6 | 33.6 | 0 | 0 | 0 |
33.6 | -64.6 | 33.6 | 0 | 0 | 0 |
33.6 | 33.6 | -64.6 | 0 | 0 | 0 |
0 | 0 | 0 | 17.9 | 0 | 0 |
0 | 0 | 0 | 0 | 17.9 | 0 |
0 | 0 | 0 | 0 | 0 | 17.9 |
Shear Modulus GV32 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR-15 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy-15.70 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoHfOs2 (mp-981392) | 0.0000 | 0.128 | 3 |
ScRh2Pb (mp-862629) | 0.0000 | 0.000 | 3 |
Dy2CuRu (mp-865220) | 0.0000 | 0.000 | 3 |
Tm2MgAl (mp-865356) | 0.0000 | 0.000 | 3 |
LiZn2Pt (mp-867251) | 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 |
Rb3Co (mp-975050) | 0.0000 | 0.851 | 2 |
Si3Ge (mp-972751) | 0.0000 | 0.528 | 2 |
K3Sn (mp-973614) | 0.0000 | 0.105 | 2 |
Li3Ag (mp-865875) | 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: Fe_pv Ag |
Final Energy/Atom-3.8952 eV |
Corrected Energy-15.5806 eV
-15.5806 eV = -15.5806 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)