Final Magnetic Moment0.236 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-0.354 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density6.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa3In + LaIn |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 244.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 244.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 293.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 300.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 97.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 244.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 193.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 150.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 304.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 121.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 121.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 83.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 195.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 138.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 201.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 244.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 121.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 359.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 209.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 221.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 195.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 193.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 97.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 332.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 201.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 161.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 359.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 279.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 48.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 322.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 97.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 80.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 342.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 244.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 282.3 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 225.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 242.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 201.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 48.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 69.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 193.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 66 | 65 | 0 | 0 | 0 |
66 | 79 | 65 | 0 | 0 | 0 |
65 | 65 | 99 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
45.9 | -29.4 | -10.8 | 0 | 0 | 0 |
-29.4 | 45.9 | -10.8 | 0 | 0 | 0 |
-10.8 | -10.8 | 24.3 | 0 | 0 | 0 |
0 | 0 | 0 | 36.6 | 0 | 0 |
0 | 0 | 0 | 0 | 36.6 | 0 |
0 | 0 | 0 | 0 | 0 | 150.6 |
Shear Modulus GV16 GPa |
Bulk Modulus KV72 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy2.33 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoNiSb (mp-1025009) | 0.0359 | 0.216 | 3 |
TiGaPt (mp-22662) | 0.0767 | 0.000 | 3 |
MnAlPt (mp-10892) | 0.0439 | 0.422 | 3 |
MnCoSi (mp-10365) | 0.0738 | 0.404 | 3 |
MnCoGe (mp-20565) | 0.0275 | 0.245 | 3 |
ThRh2 (mp-568337) | 0.0439 | 0.000 | 2 |
Fe2Ge (mp-568258) | 0.0016 | 0.351 | 2 |
ZrTi2 (mp-1008568) | 0.0479 | 0.032 | 2 |
Sc2Al (mp-1077771) | 0.0132 | 0.000 | 2 |
Sc2Al (mp-11220) | 0.0248 | 0.000 | 2 |
Ti (mp-72) | 0.1545 | 0.000 | 1 |
Li (mp-1063005) | 0.4627 | 0.019 | 1 |
Hf (mp-1009460) | 0.1652 | 0.045 | 1 |
Hg (mp-10861) | 0.4371 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La In_d |
Final Energy/Atom-4.5622 eV |
Corrected Energy-27.3731 eV
-27.3731 eV = -27.3731 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)