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-1.488 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.227 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. |
Density2.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiS2 |
Band Gap1.623 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 203.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 305.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 271.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 235.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 305.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 117.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 269.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 203.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 271.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 176.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 294.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 305.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 271.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 166.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 235.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 117.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 169.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 237.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 169.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 117.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 58.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 169.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 117.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 249.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 33.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 58.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 0> | 249.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 305.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 176.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 271.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 305.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 271.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 269.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 117.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 305.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 294.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 235.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
12 | -11 | -2 | 0 | 0 | 0 |
-11 | 12 | -2 | 0 | 0 | 0 |
-2 | -2 | 16 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
775.6 | 732.9 | 200.3 | -0.0 | -0.0 | 0.0 |
732.9 | 775.6 | 200.3 | -0.0 | -0.0 | 0.0 |
200.3 | 200.3 | 116.2 | -0.0 | -0.0 | 0.0 |
-0.0 | -0.0 | -0.0 | 121.0 | 0.0 | -0.0 |
-0.0 | -0.0 | -0.0 | 0.0 | 121.0 | -0.0 |
0.0 | 0.0 | 0.0 | -0.0 | -0.0 | 96.0 |
Shear Modulus GV9 GPa |
Bulk Modulus KV1 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR0 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH1 GPa |
Elastic Anisotropy7.89 |
Poisson's Ratio-0.66 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeF4 (mp-777020) | 0.6172 | 0.095 | 3 |
GaCuI4 (mp-29403) | 0.2429 | 0.000 | 3 |
AlCuCl4 (mp-28020) | 0.3589 | 0.000 | 3 |
BAsO4 (mp-3277) | 0.5900 | 0.000 | 3 |
GaCuCl4 (mp-29362) | 0.3345 | 0.000 | 3 |
FeS2 (mvc-11070) | 0.1450 | 0.365 | 2 |
MnS2 (mvc-11047) | 0.1883 | 0.308 | 2 |
MoS2 (mvc-7052) | 0.1444 | 0.648 | 2 |
CoS2 (mvc-7057) | 0.2069 | 0.291 | 2 |
CrS2 (mvc-7055) | 0.1389 | 0.259 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv S |
Final Energy/Atom-6.4350 eV |
Corrected Energy-41.2639 eV
-41.2639 eV = -38.6100 eV (uncorrected energy) - 2.6538 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)