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-2.643 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.853 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.000 | 86.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.000 | 86.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 258.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.000 | 86.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 258.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.001 | 279.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.001 | 86.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.001 | 86.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.002 | 69.7 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.002 | 278.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.002 | 93.1 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.003 | 139.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.003 | 86.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.004 | 243.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.005 | 313.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.005 | 174.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.005 | 86.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.005 | 258.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.006 | 258.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.006 | 258.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.006 | 174.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.006 | 301.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.006 | 69.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.006 | 279.2 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.007 | 279.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.007 | 301.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.008 | 172.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 0.008 | 210.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.009 | 174.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.010 | 174.2 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.010 | 301.6 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 0.010 | 279.2 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 0.011 | 279.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.011 | 258.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.012 | 174.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.012 | 243.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.012 | 258.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.013 | 172.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.013 | 258.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.014 | 243.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.014 | 258.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.015 | 278.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.015 | 279.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.015 | 278.6 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.015 | 181.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.016 | 174.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.017 | 104.5 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.020 | 301.6 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 0.020 | 210.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.022 | 210.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 1 | 1 | 0 | 0 | 0 |
1 | 1 | 1 | 0 | 0 | 0 |
1 | 1 | 76 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1085.4 | -503.6 | -4.7 | 0 | 0 | 0 |
-503.6 | 1085.4 | -4.7 | 0 | 0 | 0 |
-4.7 | -4.7 | 13.2 | 0 | 0 | 0 |
0 | 0 | 0 | 2354.2 | 0 | 0 |
0 | 0 | 0 | 0 | 2354.2 | 0 |
0 | 0 | 0 | 0 | 0 | 3178 |
Shear Modulus GV5 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH5 GPa |
Elastic Anisotropy65.84 |
Poisson's Ratio0.26 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Cl |
Final Energy/Atom-4.7139 eV |
Corrected Energy-37.7111 eV
-37.7111 eV = -37.7111 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)