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 / Atom0.182 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.182 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. |
Density7.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm + Li |
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 0 0> | 263.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 301.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 188.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 130.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 188.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 112.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 279.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 231.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 195.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 195.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 112.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 150.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 150.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 164.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 288.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 263.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 150.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 188.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 130.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 260.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 188.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 188.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 231.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 279.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 279.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 329.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 279.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 288.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 112.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 150.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 338.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 301.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 263.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 288.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 338.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 279.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 112.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 301.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 288.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 195.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 164.9 |
GaSe (mp-1943) | <1 1 0> | <1 1 1> | 231.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 206.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 123.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 19 | 14 | 0 | 0 | 0 |
19 | 53 | 14 | 0 | 0 | 0 |
14 | 14 | 52 | 0 | 0 | 0 |
0 | 0 | 0 | -7 | 0 | 0 |
0 | 0 | 0 | 0 | -7 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.4 | -6.9 | -4.2 | 0 | 0 | 0 |
-6.9 | 22.4 | -4.2 | 0 | 0 | 0 |
-4.2 | -4.2 | 21.5 | 0 | 0 | 0 |
0 | 0 | 0 | -135.1 | 0 | 0 |
0 | 0 | 0 | 0 | -135.1 | 0 |
0 | 0 | 0 | 0 | 0 | 58.6 |
Shear Modulus GV8 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR-49 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH-20 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy-5.81 |
Poisson's Ratio0.98 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2638 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1095 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3670 | 0.193 | 4 |
LiLu3 (mp-973493) | 0.0149 | 0.176 | 2 |
Y3Tm (mp-981249) | 0.0220 | 0.005 | 2 |
NdDy3 (mp-974325) | 0.0206 | 0.021 | 2 |
TcRh3 (mp-867352) | 0.0175 | 0.000 | 2 |
Tc3Ru (mp-861630) | 0.0235 | 0.000 | 2 |
Pr (mp-1059256) | 0.0478 | 0.029 | 1 |
Be (mp-87) | 0.0570 | 0.000 | 1 |
Ru (mp-33) | 0.0559 | 0.000 | 1 |
Os (mp-49) | 0.0565 | 0.000 | 1 |
Fe (mp-136) | 0.0586 | 0.097 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Tm_3 |
Final Energy/Atom-3.6518 eV |
Corrected Energy-29.2147 eV
-29.2147 eV = -29.2147 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)