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-0.222 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density7.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi6Sn5 + Ti2Sn3 + Cu |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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%)
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.005 | 213.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.015 | 50.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.017 | 133.4 |
Cu (mp-30) | <1 0 0> | <1 1 1> | 0.018 | 196.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.021 | 92.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.021 | 67.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.030 | 202.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.031 | 321.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.032 | 346.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.033 | 186.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.035 | 67.6 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.042 | 147.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.044 | 67.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.045 | 67.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.050 | 246.0 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.051 | 253.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.060 | 321.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.063 | 253.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.065 | 354.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.066 | 67.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.067 | 253.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.083 | 354.9 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.084 | 270.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.098 | 67.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.099 | 320.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.099 | 157.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.100 | 221.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.101 | 354.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.101 | 347.4 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.102 | 221.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.102 | 67.6 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 0.104 | 157.9 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.107 | 221.1 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.108 | 315.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 0.116 | 221.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.117 | 321.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 0.120 | 284.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.120 | 133.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.121 | 186.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.122 | 320.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.128 | 106.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.137 | 320.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.138 | 347.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 0.139 | 147.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.145 | 253.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.147 | 118.3 |
Si (mp-149) | <1 0 0> | <1 1 1> | 0.148 | 147.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.149 | 67.6 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.156 | 184.8 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 1> | 0.156 | 126.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
201 | 97 | 70 | 0 | 0 | 0 |
97 | 201 | 70 | 0 | 0 | 0 |
70 | 70 | 109 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
0 | 0 | 0 | 0 | 0 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -2.4 | -3.1 | 0 | 0 | 0 |
-2.4 | 7.2 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 13.2 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 19.2 |
Shear Modulus GV54 GPa |
Bulk Modulus KV110 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR96 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAlPt (mp-1025063) | 0.5693 | 0.102 | 3 |
MnNiGe (mp-21090) | 0.6131 | 0.030 | 3 |
MnNiGe (mp-583202) | 0.6121 | 0.323 | 3 |
HfCuSn (mp-1018713) | 0.4897 | 0.000 | 3 |
CeTlCd (mp-1018668) | 0.6062 | 0.030 | 3 |
Rb2Te (mp-383) | 0.5310 | 0.057 | 2 |
YbH2 (mp-632667) | 0.4498 | 0.035 | 2 |
CeAg2 (mp-1071422) | 0.4020 | 0.005 | 2 |
Mg2Si (mp-1074738) | 0.4334 | 0.152 | 2 |
Rb2Te (mp-568745) | 0.3593 | 0.056 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Cu_pv Sn_d |
Final Energy/Atom-5.5566 eV |
Corrected Energy-33.3397 eV
-33.3397 eV = -33.3397 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)