Final Magnetic Moment0.090 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-0.024 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density4.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLuMg + LuMg149 |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 339.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 264.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 204.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 177.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 136.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 136.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 254.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 150.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 264.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 188.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 264.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 152.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 34.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 152.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 59.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 307.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 150.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 170.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 295.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 341.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 188.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 188.6 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 210.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 264.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 188.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 264.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 188.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 295.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 254.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 264.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 188.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 295.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 177.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 170.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 238.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 152.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 339.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 188.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 113.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 150.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 37.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 238.7 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 238.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 264.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 238.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 272.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 264.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
40 | 50 | 16 | 0 | 0 | 0 |
50 | 40 | 16 | 0 | 0 | 0 |
16 | 16 | 77 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | -5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-44.9 | 57 | -2.6 | 0 | 0 | 0 |
57 | -44.9 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 68.6 | 0 | 0 |
0 | 0 | 0 | 0 | 68.6 | 0 |
0 | 0 | 0 | 0 | 0 | -203.7 |
Shear Modulus GV10 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR-21 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH-6 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy-7.32 |
Poisson's Ratio0.58 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2839 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.0925 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3539 | 0.193 | 4 |
PrLu3 (mp-978088) | 0.0194 | 0.015 | 2 |
PrTm3 (mp-975651) | 0.0219 | 0.016 | 2 |
SmLu3 (mp-972549) | 0.0229 | 0.007 | 2 |
TmMg3 (mp-971920) | 0.0315 | 0.008 | 2 |
Y (mp-1059189) | 0.0767 | 0.003 | 1 |
Dy (mp-88) | 0.1042 | 0.019 | 1 |
Tb (mp-18) | 0.0980 | 0.019 | 1 |
Sc (mp-67) | 0.0979 | 0.000 | 1 |
Lu (mp-145) | 0.1004 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Mg_pv |
Final Energy/Atom-2.3523 eV |
Corrected Energy-18.8184 eV
-18.8184 eV = -18.8184 eV (uncorrected energy)
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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)