Final Magnetic Moment0.001 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 / Atom0.446 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.446 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToI |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 170.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 218.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 121.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 218.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 194.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 154.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 267.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 208.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 171.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 218.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 208.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 119.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 267.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 170.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 315.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 274.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 89.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 218.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 360.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 218.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 85.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 218.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 208.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 97.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 170.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 309.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 218.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 208.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 48.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 171.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 17.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 24.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 29.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 120.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 170.0 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 357.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 17.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 24.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 29.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 218.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 218.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 291.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 218.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
27 | 26 | 26 | 0 | 0 | 0 |
26 | 27 | 26 | 0 | 0 | 0 |
26 | 26 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | -53 | 0 | 0 |
0 | 0 | 0 | 0 | -53 | 0 |
0 | 0 | 0 | 0 | 0 | -53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
652.7 | -320 | -320 | 0 | 0 | 0 |
-320 | 652.7 | -320 | 0 | 0 | 0 |
-320 | -320 | 652.7 | 0 | 0 | 0 |
0 | 0 | 0 | -19 | 0 | 0 |
0 | 0 | 0 | 0 | -19 | 0 |
0 | 0 | 0 | 0 | 0 | -19 |
Shear Modulus GV-31 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH-15 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy-125.11 |
Poisson's Ratio0.86 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2AgSn (mp-567347) | 0.0000 | 0.000 | 3 |
GdInCu2 (mp-614489) | 0.0000 | 1.309 | 3 |
NdInAg2 (mp-569768) | 0.0000 | 0.000 | 3 |
YInPd2 (mp-568880) | 0.0000 | 0.000 | 3 |
GdMg2Ag (mp-573604) | 0.0000 | 0.112 | 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 |
Cs3Bi (mp-635413) | 0.0000 | 0.000 | 2 |
Fe3Si (mp-2199) | 0.0000 | 0.000 | 2 |
Li3Au (mp-11247) | 0.0000 | 0.000 | 2 |
Li3Pd (mp-11489) | 0.0000 | 0.000 | 2 |
Cu3Sb (mp-2002) | 0.0000 | 0.180 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
Zr (mp-41) | 0.0000 | 0.075 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Hf (mp-100) | 0.0000 | 0.176 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: I |
Final Energy/Atom-1.0783 eV |
Corrected Energy-1.0783 eV
-1.0783 eV = -1.0783 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)