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 / Atom0.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density10.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg |
Band Gap0.703 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 MauguinI43m [217] |
HallI 4 2 3 |
Point Group43m |
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%)
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.04115 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04115 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04115 |
Piezoelectric Modulus ‖eij‖max0.04115 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
18.77 | 0.00 | 0.00 |
0.00 | 18.77 | 0.00 |
0.00 | 0.00 | 18.77 |
Dielectric Tensor εij (total) |
||
---|---|---|
19.00 | 0.00 | 0.00 |
0.00 | 19.00 | 0.00 |
0.00 | 0.00 | 19.00 |
Polycrystalline dielectric constant
εpoly∞
18.77
|
Polycrystalline dielectric constant
εpoly
19.00
|
Refractive Index n4.33 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na(Mg4Al3)4 (mp-976925) | 0.3854 | 0.066 | 3 |
Li(Mg4Al3)4 (mp-973924) | 0.3732 | 0.054 | 3 |
Yb(Mg4Al3)4 (mp-865880) | 0.3917 | 0.054 | 3 |
Li(Mg4Al3)4 (mp-973970) | 0.3293 | 0.058 | 3 |
Mg17Al11Ag (mp-865489) | 0.3537 | 0.059 | 3 |
Mg17Al12 (mp-2151) | 0.3556 | 0.000 | 2 |
Re24Mo5 (mp-12662) | 0.3546 | 0.000 | 2 |
Mg16Al13 (mp-1094683) | 0.3520 | 0.063 | 2 |
Mg16Al13 (mp-1094685) | 0.3598 | 0.054 | 2 |
Mg18Al11 (mp-1094700) | 0.3668 | 0.068 | 2 |
Mn (mp-35) | 0.5268 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg |
Final Energy/Atom-0.3022 eV |
Corrected Energy-8.7635 eV
-8.7635 eV = -8.7635 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)