Final Magnetic Moment0.002 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-0.053 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. |
Density1.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMg2 |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.000 | 108.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.001 | 96.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.001 | 156.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.002 | 180.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.002 | 156.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.003 | 60.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.004 | 60.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.004 | 300.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.006 | 190.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.009 | 156.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.011 | 180.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.012 | 252.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.012 | 190.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.012 | 252.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.014 | 190.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.017 | 156.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.019 | 153.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.020 | 60.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.021 | 252.2 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.023 | 264.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.023 | 156.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.026 | 156.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.027 | 84.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.027 | 156.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.028 | 108.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.030 | 190.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.030 | 252.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.032 | 108.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.034 | 266.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.035 | 300.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.035 | 72.1 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.038 | 60.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.041 | 264.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.041 | 144.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.044 | 204.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.047 | 114.1 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.049 | 114.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.053 | 190.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 0.054 | 209.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.056 | 114.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.057 | 216.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.061 | 204.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.066 | 216.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.068 | 152.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 1> | 0.069 | 209.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 1> | 0.072 | 262.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.074 | 108.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.076 | 204.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.076 | 156.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.076 | 180.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
43 | 21 | 24 | 0 | 0 | 0 |
21 | 43 | 24 | 0 | 0 | 0 |
24 | 24 | 44 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
36 | -10.5 | -13.7 | 0 | 0 | 0 |
-10.5 | 36 | -13.7 | 0 | 0 | 0 |
-13.7 | -13.7 | 37.6 | 0 | 0 | 0 |
0 | 0 | 0 | 26.8 | 0 | 0 |
0 | 0 | 0 | 0 | 26.8 | 0 |
0 | 0 | 0 | 0 | 0 | 28.2 |
Shear Modulus GV26 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy2.27 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaLi5N2 (mp-29929) | 0.2472 | 0.247 | 3 |
Li8Al3Si5 (mp-30134) | 0.3844 | 0.208 | 3 |
NaY2In (mp-635327) | 0.3896 | 0.496 | 3 |
ThInAg2 (mp-862932) | 0.3879 | 0.000 | 3 |
GdCdPd2 (mp-866034) | 0.3890 | 1.289 | 3 |
VFeCoGe (mp-1063914) | 0.4287 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.4287 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.4287 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.4287 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.4287 | 0.029 | 4 |
Li2In (mp-31324) | 0.2226 | 0.000 | 2 |
Li8Pb3 (mp-27587) | 0.2883 | 0.000 | 2 |
Mn3Au (mp-640079) | 0.3013 | 0.782 | 2 |
Li2Ga (mp-29210) | 0.1989 | 0.000 | 2 |
Li5Tl2 (mp-12283) | 0.2956 | 0.000 | 2 |
Be (mp-20) | 0.4137 | 0.096 | 1 |
Cs (mp-1) | 0.4079 | 0.039 | 1 |
Hg (mp-1017981) | 0.4005 | 0.001 | 1 |
Sb (mp-7761) | 0.4037 | 0.239 | 1 |
V (mp-146) | 0.4125 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Mg_pv |
Final Energy/Atom-1.7542 eV |
Corrected Energy-5.2627 eV
-5.2627 eV = -5.2627 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)