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-0.684 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density13.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaAu2 + La14Au51 |
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 |
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) | <0 0 1> | <1 1 0> | 332.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 127.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 127.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 319.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 249.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 287.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 127.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 191.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 267.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 191.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 348.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 276.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 267.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 191.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 255.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 267.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 287.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 267.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 191.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 191.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 191.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 201.7 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 269.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 255.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 191.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 114.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 255.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 127.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 305.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 267.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 267.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 255.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 191.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 114.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 152.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 38.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 255.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 351.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 267.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 305.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 191.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 191.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
90 | 53 | 75 | 0 | 0 | 0 |
53 | 90 | 75 | 0 | 0 | 0 |
75 | 75 | 148 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.3 | -6.1 | -7.7 | 0 | 0 | 0 |
-6.1 | 21.3 | -7.7 | 0 | 0 | 0 |
-7.7 | -7.7 | 14.6 | 0 | 0 | 0 |
0 | 0 | 0 | 28.7 | 0 | 0 |
0 | 0 | 0 | 0 | 28.7 | 0 |
0 | 0 | 0 | 0 | 0 | 54.8 |
Shear Modulus GV26 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH76 GPa |
Elastic Anisotropy0.75 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbMg6Zr (mp-1022554) | 0.3350 | 0.263 | 3 |
RbMg6Nb (mp-1017199) | 0.3461 | 0.388 | 3 |
RbMg6Nb (mp-1017237) | 0.3277 | 0.388 | 3 |
HoGa3 (mp-982557) | 0.1781 | 0.014 | 2 |
Nd3Si (mp-976593) | 0.1990 | 0.153 | 2 |
AcIn3 (mp-867297) | 0.1784 | 0.000 | 2 |
SrIn3 (mp-1080608) | 0.1647 | 0.032 | 2 |
SrMg3 (mp-1094338) | 0.1603 | 0.061 | 2 |
Mn (mp-542909) | 0.5899 | 0.053 | 1 |
N2 (mp-672234) | 0.7432 | 0.000 | 1 |
W (mp-1065340) | 0.4978 | 0.491 | 1 |
Cs (mp-1012110) | 0.6064 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Au |
Final Energy/Atom-4.3731 eV |
Corrected Energy-34.9848 eV
-34.9848 eV = -34.9848 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)