Final Magnetic Moment0.075 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-0.380 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. |
Density6.81 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.002 | 276.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.006 | 225.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.006 | 92.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.016 | 75.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.018 | 92.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.018 | 75.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.018 | 225.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.023 | 75.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.023 | 276.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 0.027 | 184.0 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.042 | 92.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.049 | 184.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.055 | 266.3 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.061 | 276.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.063 | 266.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.064 | 266.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.072 | 225.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.074 | 300.1 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.074 | 276.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.076 | 276.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.080 | 92.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.081 | 319.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.083 | 92.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.090 | 266.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.094 | 92.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.099 | 213.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.104 | 266.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.108 | 266.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.109 | 159.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.131 | 92.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 0.134 | 184.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.135 | 300.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.144 | 92.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.157 | 75.0 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 0.161 | 184.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.167 | 75.0 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.175 | 266.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.178 | 225.1 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.197 | 75.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.199 | 159.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.218 | 225.1 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.227 | 92.3 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.232 | 184.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.233 | 319.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.235 | 159.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.246 | 300.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.247 | 319.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.250 | 92.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.250 | 225.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.252 | 319.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
176 | 81 | 59 | 0 | 0 | 0 |
81 | 176 | 59 | 0 | 0 | 0 |
59 | 59 | 196 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 58 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -3 | -1.4 | 0 | 0 | 0 |
-3 | 7.5 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 17.3 | 0 | 0 |
0 | 0 | 0 | 0 | 17.3 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Shear Modulus GV56 GPa |
Bulk Modulus KV105 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR105 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.28 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Sn_d |
Final Energy/Atom-6.5008 eV |
Corrected Energy-143.0167 eV
-143.0167 eV = -143.0167 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)