Final Magnetic Moment0.001 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-0.863 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.265 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi5Se4 + Ti3Se4 |
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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 289.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 207.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 174.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 119.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 163.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 337.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 191.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 122.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 233.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 170.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 233.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 310.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 337.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 184.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 133.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 119.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 285.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 206.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 317.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 184.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 204.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 194.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 155.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 51.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 119.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 194.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 238.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 340.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 262.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 310.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 286.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 155.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 310.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 311.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 286.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 213.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 191.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 214.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
128 | 32 | 72 | 0 | 0 | 0 |
32 | 128 | 72 | 0 | 0 | 0 |
72 | 72 | 190 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.9 | -0.4 | -3.6 | 0 | 0 | 0 |
-0.4 | 9.9 | -3.6 | 0 | 0 | 0 |
-3.6 | -3.6 | 8 | 0 | 0 | 0 |
0 | 0 | 0 | 15.6 | 0 | 0 |
0 | 0 | 0 | 0 | 15.6 | 0 |
0 | 0 | 0 | 0 | 0 | 20.6 |
Shear Modulus GV53 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR79 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.3642 | 0.266 | 3 |
LiNbSe2 (mp-1025496) | 0.3806 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.4562 | 0.276 | 3 |
LiZrSe2 (mp-1001615) | 0.4440 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.4246 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6770 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.6927 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6810 | 0.073 | 4 |
Li8MnCr3O12 (mp-766919) | 0.7298 | 0.113 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6788 | 0.107 | 4 |
NbS (mp-647) | 0.0147 | 0.066 | 2 |
TiSe (mp-568789) | 0.0684 | 0.040 | 2 |
TaN (mp-570604) | 0.0174 | 0.242 | 2 |
TcN (mp-999117) | 0.0383 | 0.134 | 2 |
NbN (mp-999357) | 0.0629 | 0.156 | 2 |
Na (mp-999501) | 0.3686 | 0.114 | 1 |
Xe (mp-979286) | 0.5176 | 0.006 | 1 |
N2 (mp-1061298) | 0.5537 | 0.000 | 1 |
Te (mp-570459) | 0.7296 | 0.044 | 1 |
Li (mp-604313) | 0.7402 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Se |
Final Energy/Atom-6.5580 eV |
Corrected Energy-26.2321 eV
-26.2321 eV = -26.2321 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)