Final Magnetic Moment0.006 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-0.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density6.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi3Te4 + Ti5Te4 |
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†
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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] |
---|---|---|---|---|
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.000 | 35.1 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.005 | 316.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.006 | 152.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.007 | 35.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.007 | 35.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.013 | 292.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.016 | 53.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.016 | 152.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.021 | 231.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.025 | 222.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.031 | 133.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.031 | 133.7 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 0.035 | 185.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.039 | 199.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.040 | 222.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.043 | 139.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.044 | 46.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.044 | 240.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.047 | 152.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.047 | 240.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.048 | 133.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.048 | 105.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.050 | 304.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.052 | 222.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.054 | 152.3 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.056 | 316.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 0> | 0.061 | 185.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.066 | 107.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.083 | 347.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.089 | 175.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.090 | 46.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.094 | 133.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.095 | 213.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.095 | 222.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.097 | 240.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.100 | 152.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.105 | 304.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.123 | 105.4 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.123 | 105.4 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 0.126 | 139.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.129 | 133.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.134 | 164.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.137 | 133.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.137 | 304.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.140 | 199.1 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.141 | 262.8 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.142 | 53.5 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.144 | 185.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.147 | 152.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.156 | 240.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
116 | 53 | 75 | 0 | 0 | 0 |
53 | 116 | 75 | 0 | 0 | 0 |
75 | 75 | 178 | 0 | 0 | 0 |
0 | 0 | 0 | 103 | 0 | 0 |
0 | 0 | 0 | 0 | 103 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.7 | -3.3 | -4 | 0 | 0 | 0 |
-3.3 | 12.7 | -4 | 0 | 0 | 0 |
-4 | -4 | 8.9 | 0 | 0 | 0 |
0 | 0 | 0 | 9.7 | 0 | 0 |
0 | 0 | 0 | 0 | 9.7 | 0 |
0 | 0 | 0 | 0 | 0 | 32.1 |
Shear Modulus GV61 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy1.97 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.2801 | 0.266 | 3 |
LiNbSe2 (mp-1025496) | 0.3254 | 0.000 | 3 |
LiTiS2 (mp-9615) | 0.3816 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.3694 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.3429 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6387 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.6569 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6429 | 0.073 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6824 | 0.031 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6438 | 0.107 | 4 |
NbS (mp-647) | 0.0813 | 0.066 | 2 |
TiS (mp-554462) | 0.0220 | 0.050 | 2 |
TiSe (mp-568789) | 0.0311 | 0.040 | 2 |
NbN (mp-999357) | 0.0358 | 0.156 | 2 |
VP (mp-1114) | 0.0295 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7319 | 0.139 | 5 |
Na (mp-999501) | 0.2755 | 0.114 | 1 |
Xe (mp-979286) | 0.5255 | 0.006 | 1 |
N2 (mp-1061298) | 0.5594 | 0.000 | 1 |
Te (mp-570459) | 0.6924 | 0.044 | 1 |
Li (mp-604313) | 0.7285 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Te |
Final Energy/Atom-6.1265 eV |
Corrected Energy-24.5061 eV
-24.5061 eV = -24.5061 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)