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-0.027 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. |
Density2.09 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 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%)
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.002 | 192.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.002 | 157.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.002 | 111.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.006 | 192.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.022 | 111.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.024 | 111.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.030 | 111.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.031 | 222.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.035 | 157.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.041 | 222.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.070 | 222.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.078 | 111.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.208 | 192.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.212 | 157.0 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.220 | 157.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.220 | 222.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.223 | 111.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.240 | 192.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.245 | 157.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.276 | 111.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.320 | 222.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.373 | 111.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.403 | 222.0 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.431 | 222.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.490 | 157.0 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.630 | 157.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.702 | 111.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.704 | 192.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.718 | 157.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.757 | 111.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 28 | 28 | 0 | 0 | 0 |
28 | 92 | 28 | 0 | 0 | 0 |
28 | 28 | 92 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.6 | -3 | -3 | 0 | 0 | 0 |
-3 | 12.6 | -3 | 0 | 0 | 0 |
-3 | -3 | 12.6 | 0 | 0 | 0 |
0 | 0 | 0 | 51.3 | 0 | 0 |
0 | 0 | 0 | 0 | 51.3 | 0 |
0 | 0 | 0 | 0 | 0 | 51.3 |
Shear Modulus GV25 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR50 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na(Mg4Al3)4 (mp-976925) | 0.2310 | 0.066 | 3 |
Li(Mg4Al3)4 (mp-973924) | 0.1512 | 0.054 | 3 |
Li(Mg4Al3)4 (mp-973970) | 0.1704 | 0.058 | 3 |
Mg17Al11Ag (mp-865489) | 0.1420 | 0.059 | 3 |
Lu(Mg4Al3)4 (mp-983411) | 0.2377 | 0.063 | 3 |
Re24Mo5 (mp-12662) | 0.3603 | 0.000 | 2 |
Mg16Al13 (mp-1094683) | 0.0302 | 0.063 | 2 |
Mg16Al13 (mp-1094685) | 0.2143 | 0.054 | 2 |
Mg16Al13 (mp-1094692) | 0.1801 | 0.058 | 2 |
Mg18Al11 (mp-1094700) | 0.2340 | 0.068 | 2 |
Mn (mp-35) | 0.4295 | 0.000 | 1 |
Hg (mp-864900) | 0.3556 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Al |
Final Energy/Atom-2.5150 eV |
Corrected Energy-72.9341 eV
-72.9341 eV = -72.9341 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)