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-0.369 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. |
Density9.50 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 294.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 245.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 196.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 278.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 196.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 255.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 278.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 147.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 85.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 344.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 69.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 255.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 245.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 208.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 208.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 196.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 344.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 278.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 344.1 |
C (mp-66) | <1 0 0> | <1 1 1> | 255.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 344.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 278.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 245.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 245.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 208.6 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 255.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 245.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 208.6 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 255.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 278.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 49.2 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 85.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 196.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 208.6 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 255.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 245.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 278.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 255.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 245.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 278.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 245.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 344.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 344.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 208.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 278.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 170.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 245.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
84 | 69 | 69 | 0 | 0 | 0 |
69 | 84 | 69 | 0 | 0 | 0 |
69 | 69 | 84 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
45 | -20.2 | -20.2 | 0 | 0 | 0 |
-20.2 | 45 | -20.2 | 0 | 0 | 0 |
-20.2 | -20.2 | 45 | 0 | 0 | 0 |
0 | 0 | 0 | 23.7 | 0 | 0 |
0 | 0 | 0 | 0 | 23.7 | 0 |
0 | 0 | 0 | 0 | 0 | 23.7 |
Shear Modulus GV28 GPa |
Bulk Modulus KV74 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy4.43 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiIn2Pd (mp-20801) | 0.0000 | 0.000 | 3 |
VNi2Sn (mp-20864) | 0.0000 | 0.114 | 3 |
ZrAlNi2 (mp-3944) | 0.0000 | 0.000 | 3 |
Li2GaPt (mp-3726) | 0.0000 | 0.000 | 3 |
MnCu2Sb (mp-16320) | 0.0000 | 0.240 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
SmMg3 (mp-30779) | 0.0000 | 0.000 | 2 |
Ni3Sb (mp-10260) | 0.0000 | 0.044 | 2 |
LiZn (mp-1934) | 0.0000 | 0.000 | 2 |
LaF3 (mp-13181) | 0.0000 | 0.181 | 2 |
CeCd3 (mp-2863) | 0.0000 | 0.001 | 2 |
Mg (mp-110) | 0.0000 | 0.026 | 1 |
He (mp-23158) | 0.0000 | 0.000 | 1 |
Mo (mp-129) | 0.0000 | 0.000 | 1 |
Pu (mp-107) | 0.0000 | 0.546 | 1 |
Tb (mp-11446) | 0.0000 | 0.148 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 In_d Ag |
Final Energy/Atom-3.6248 eV |
Corrected Energy-14.4990 eV
-14.4990 eV = -14.4990 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)