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-0.007 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. |
Density7.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.474 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <0 0 1> | <1 0 0> | 250.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 118.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 250.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 236.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 118.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 118.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 250.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 236.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 250.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 83.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 250.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 118.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 167.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 167.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 118.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 236.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 250.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 167.2 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 118.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 167.2 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 250.8 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 250.8 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.56 | -0.00 | 0.00 |
-0.00 | 9.56 | 0.00 |
0.00 | 0.00 | 9.56 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.38 | -0.00 | 0.00 |
-0.00 | 18.38 | 0.00 |
0.00 | 0.00 | 18.38 |
Polycrystalline dielectric constant
εpoly∞
9.56
|
Polycrystalline dielectric constant
εpoly
18.38
|
Refractive Index n3.09 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnIn2O4 (mp-35162) | 0.0132 | 0.000 | 3 |
Zn2PdO4 (mp-22257) | 0.0092 | 0.278 | 3 |
Fe(RhS2)2 (mp-10754) | 0.0026 | 0.156 | 3 |
Cu(RhS2)2 (mp-15613) | 0.0094 | 0.000 | 3 |
Co2NiS4 (mp-22658) | 0.0071 | 0.000 | 3 |
Li2V3CrO8 (mp-853131) | 0.1047 | 0.032 | 4 |
Li2TiFe3O8 (mp-850231) | 0.1241 | 0.045 | 4 |
Li2NbV3O8 (mp-774016) | 0.1200 | 0.006 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.1212 | 0.046 | 4 |
Li2V3CoO8 (mp-765546) | 0.1139 | 0.223 | 4 |
Co3Se4 (mp-20456) | 0.0649 | 0.000 | 2 |
Hf3N4 (mp-755988) | 0.0524 | 0.016 | 2 |
Zr3N4 (mp-754381) | 0.0543 | 0.035 | 2 |
In3S4 (mp-556597) | 0.0225 | 0.042 | 2 |
Ge3N4 (mp-476) | 0.0374 | 0.109 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3487 | 0.014 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.3703 | 0.054 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3436 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3673 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3616 | 6.495 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d N |
Final Energy/Atom-6.2627 eV |
Corrected Energy-90.5659 eV
Uncorrected energy = -87.6779 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -90.5659 eV
|
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)