Final Magnetic Moment0.038 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-1.661 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.139 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiS |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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> | <0 0 1> | 72.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 72.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 259.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 280.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 176.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 363.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 166.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 217.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 207.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 197.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 277.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 290.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 342.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 363.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 145.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 186.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 207.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 134.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 207.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 321.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 249.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 186.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 207.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 197.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 290.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 269.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 176.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 277.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 134.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 259.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 186.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 207.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 197.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 276.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 342.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 72.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 72.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
204 | 69 | 98 | -9 | 0 | 0 |
69 | 204 | 98 | 9 | 0 | 0 |
98 | 98 | 223 | 0 | 0 | 0 |
-9 | 9 | 0 | 105 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | -9 |
0 | 0 | 0 | 0 | -9 | 67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -1.1 | -2.4 | 0.7 | 0 | 0 |
-1.1 | 6.4 | -2.4 | -0.7 | 0 | 0 |
-2.4 | -2.4 | 6.6 | 0 | 0 | 0 |
0.7 | -0.7 | 0 | 9.6 | 0 | 0 |
0 | 0 | 0 | 0 | 9.6 | 1.4 |
0 | 0 | 0 | 0 | 1.4 | 15 |
Shear Modulus GV80 GPa |
Bulk Modulus KV129 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR127 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH128 GPa |
Elastic Anisotropy0.44 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiTa3N4 (mp-39020) | 0.2955 | 0.000 | 3 |
LiNbO2 (mp-3924) | 0.2850 | 0.000 | 3 |
YbScO2 (mp-769119) | 0.2295 | 0.057 | 3 |
LiTiO2 (mp-755000) | 0.2778 | 0.054 | 3 |
MgTa2N3 (mp-39105) | 0.2538 | 0.000 | 3 |
Li24Mn7Cr5O36 (mp-770312) | 0.4502 | 0.022 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.3882 | 0.000 | 4 |
Li4MnCrO6 (mp-770246) | 0.4499 | 0.000 | 4 |
Na3Co2SbO6 (mp-561940) | 0.4126 | 0.015 | 4 |
Na3Co2SbO6 (mp-19087) | 0.4046 | 0.000 | 4 |
TiP (mp-739) | 0.2439 | 0.000 | 2 |
HfP (mp-9953) | 0.2436 | 0.000 | 2 |
ZrAs (mp-1682) | 0.2480 | 0.000 | 2 |
ZrP (mp-11345) | 0.2400 | 0.000 | 2 |
TiSe (mp-1079888) | 0.2244 | 0.178 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4086 | 0.139 | 5 |
Na (mp-999501) | 0.4205 | 0.114 | 1 |
Sb (mp-632286) | 0.6907 | 0.059 | 1 |
Bi (mp-567379) | 0.7446 | 0.059 | 1 |
Bi (mp-23152) | 0.7218 | 0.000 | 1 |
Te (mp-570459) | 0.6530 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv S |
Final Energy/Atom-7.3447 eV |
Corrected Energy-46.0587 eV
-46.0587 eV = -44.0683 eV (uncorrected energy) - 1.9904 eV (MP Anion Correction)
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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)