Final Magnetic Moment0.001 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-0.314 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density6.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa3Zn22 + LaZn4 |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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 0 1> | <0 0 1> | 77.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 284.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 70.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 180.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 139.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 139.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 117.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 164.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 244.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 70.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 203.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 284.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 117.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 117.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 234.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 139.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 144.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 244.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 93.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 258.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 164.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 162.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 284.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 325.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 180.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 129.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 211.3 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 289.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 279.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 209.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 232.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 103.3 |
BN (mp-984) | <1 0 0> | <1 1 1> | 240.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 144.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 103.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 258.3 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 258.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 25.8 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 117.4 |
Al (mp-134) | <1 0 0> | <1 0 1> | 244.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 144.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
104 | 66 | 48 | 0 | 0 | 0 |
66 | 104 | 48 | 0 | 0 | 0 |
48 | 48 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.2 | -9.3 | -3.6 | 0 | 0 | 0 |
-9.3 | 17.2 | -3.6 | 0 | 0 | 0 |
-3.6 | -3.6 | 12.6 | 0 | 0 | 0 |
0 | 0 | 0 | 20.1 | 0 | 0 |
0 | 0 | 0 | 0 | 20.1 | 0 |
0 | 0 | 0 | 0 | 0 | 53.2 |
Shear Modulus GV34 GPa |
Bulk Modulus KV71 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH71 GPa |
Elastic Anisotropy1.02 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UAl3Ni2 (mp-2903) | 0.0278 | 0.105 | 3 |
GdAl3Pd2 (mp-22505) | 0.0755 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.0032 | 0.080 | 3 |
CeAl3Pd2 (mp-4785) | 0.0401 | 0.000 | 3 |
LaGa3Pd2 (mp-21201) | 0.0136 | 0.000 | 3 |
NdCo5 (mp-569) | 0.0118 | 0.020 | 2 |
CaZn5 (mp-1734) | 0.0071 | 0.000 | 2 |
LaCo5 (mp-1731) | 0.0122 | 0.026 | 2 |
BaPd5 (mp-2606) | 0.0110 | 0.000 | 2 |
CaCu5 (mp-1882) | 0.0122 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Zn |
Final Energy/Atom-2.1861 eV |
Corrected Energy-13.1164 eV
-13.1164 eV = -13.1164 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)