Final Magnetic Moment0.009 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-0.145 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density1.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Al + Li |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
|
SubclassificationESFD†
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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.
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 0.001 | 192.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.004 | 120.0 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.009 | 216.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 -1> | 0.017 | 161.3 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 0.032 | 290.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.043 | 336.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.049 | 288.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.051 | 288.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.055 | 167.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.056 | 312.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.061 | 250.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.063 | 240.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.064 | 167.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.065 | 312.0 |
Cu (mp-30) | <1 1 1> | <1 0 -1> | 0.069 | 161.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.069 | 264.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.072 | 168.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.073 | 250.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.076 | 250.7 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.076 | 168.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.076 | 312.0 |
GaTe (mp-542812) | <1 1 0> | <1 0 0> | 0.078 | 192.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.081 | 250.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.082 | 144.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 0.085 | 161.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.088 | 336.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.097 | 312.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.097 | 312.0 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 0.100 | 290.4 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.101 | 360.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.106 | 312.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.107 | 312.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.109 | 216.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.123 | 168.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.125 | 192.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.126 | 167.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.130 | 360.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.135 | 264.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.142 | 144.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.142 | 288.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 0.143 | 161.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.144 | 216.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.144 | 360.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 0.146 | 278.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.147 | 167.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 0.148 | 290.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.154 | 120.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.155 | 72.0 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.157 | 264.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.160 | 168.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
76 | -4 | 8 | 0 | 2 | 0 |
-4 | 107 | 15 | 0 | 13 | 0 |
8 | 15 | 65 | 0 | -13 | 0 |
0 | 0 | 0 | 39 | 0 | 13 |
2 | 13 | -13 | 0 | 24 | 0 |
0 | 0 | 0 | 13 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.6 | 1.3 | -2.5 | 0 | -3.1 | 0 |
1.3 | 10.8 | -4.1 | 0 | -7.8 | 0 |
-2.5 | -4.1 | 18.9 | 0 | 12 | 0 |
0 | 0 | 0 | 36.1 | 0 | -30.4 |
-3.1 | -7.8 | 12 | 0 | 51.4 | 0 |
0 | 0 | 0 | -30.4 | 0 | 88.9 |
Shear Modulus GV31 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy2.56 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3Ga4Pd7 (mp-30662) | 0.6828 | 0.019 | 3 |
MnGaNi2 (mp-604537) | 0.6988 | 0.007 | 3 |
Na5LiN2 (mp-568700) | 0.7121 | 0.478 | 3 |
LiMg (mp-976244) | 0.5880 | 0.019 | 2 |
Li7Sn2 (mp-30767) | 0.5707 | 0.000 | 2 |
Li7Ge2 (mp-29630) | 0.4671 | 0.011 | 2 |
Li2Tl (mp-1077191) | 0.5872 | 0.000 | 2 |
Li7Sn3 (mp-30768) | 0.5486 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al |
Final Energy/Atom-2.6189 eV |
Corrected Energy-34.0451 eV
-34.0451 eV = -34.0451 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)