Final Magnetic Moment0.062 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-0.401 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density11.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 213.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 355.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 79.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 166.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 166.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 138.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 155.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 142.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 308.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 284.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 355.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 322.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 239.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 322.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 79.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 230.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 166.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 159.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 319.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 79.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 355.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 259.3 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 207.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 276.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 276.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 94.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 71.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 166.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 138.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 355.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 142.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 311.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 284.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 308.3 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 159.7 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 155.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 166.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 166.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 250.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 284.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 319.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 166.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
261 | 170 | 140 | 0 | 0 | 0 |
170 | 261 | 140 | 0 | 0 | 0 |
140 | 140 | 256 | 0 | 0 | 0 |
0 | 0 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -3.7 | -2.0 | 0 | 0 | 0.0 |
-3.7 | 7.3 | -2.0 | 0 | 0 | 0.0 |
-2.0 | -2.0 | 6.0 | 0 | 0 | -0.0 |
0 | 0 | 0 | 22.3 | 0.0 | 0 |
0 | 0 | 0 | 0.0 | 22.3 | 0 |
0.0 | 0.0 | -0.0 | 0 | 0 | 21.9 |
Shear Modulus GV49 GPa |
Bulk Modulus KV186 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR186 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH186 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.2687 | 0.000 | 3 |
Zr2Fe3Ge (mp-21040) | 0.2069 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.2513 | 0.099 | 3 |
GdInCu4 (mp-1077293) | 0.2756 | 0.000 | 3 |
Ta2V3Si (mp-1095672) | 0.2170 | 0.000 | 3 |
ErRu2 (mp-569220) | 0.0513 | 0.000 | 2 |
LuOs2 (mp-567590) | 0.0771 | 0.000 | 2 |
YRu2 (mp-568186) | 0.0883 | 0.000 | 2 |
GdOs2 (mp-510184) | 0.0506 | 0.000 | 2 |
ScRu2 (mp-567750) | 0.0360 | 0.000 | 2 |
Co (mp-1072089) | 0.2757 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Ru_pv |
Final Energy/Atom-8.0911 eV |
Corrected Energy-97.0931 eV
-97.0931 eV = -97.0931 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)