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-0.383 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.180 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiSi2 |
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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 80.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 223.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 272.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 121.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 115.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 214.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 148.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 312.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 144.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 267.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 191.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 171.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 191.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 211.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 118.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 107.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 171.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 322.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 80.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 223.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 272.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 161.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 99.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 99.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 223.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 252.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 99.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 80.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 90.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 248.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 190.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 312.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 148.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 86.5 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 223.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 211.8 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 241.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 223.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 282.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 70.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 304.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 317.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
230 | 95 | 103 | 0 | 0 | -0 |
95 | 269 | 70 | -0 | 0 | -0 |
103 | 70 | 211 | 0 | 0 | 0 |
0 | -0 | 0 | 132 | -0 | 0 |
0 | 0 | 0 | -0 | 114 | 0 |
-0 | -0 | 0 | 0 | 0 | 160 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | -1.5 | -2.5 | 0 | 0 | 0 |
-1.5 | 4.4 | -0.8 | 0 | 0 | 0 |
-2.5 | -0.8 | 6.2 | 0 | 0 | 0 |
0 | 0 | 0 | 7.6 | 0 | 0 |
0 | 0 | 0 | 0 | 8.8 | 0 |
0 | 0 | 0 | 0 | 0 | 6.2 |
Shear Modulus GV111 GPa |
Bulk Modulus KV138 GPa |
Shear Modulus GR98 GPa |
Bulk Modulus KR137 GPa |
Shear Modulus GVRH104 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KSrMg6 (mp-1099307) | 0.5696 | 0.235 | 3 |
FeSnRh2 (mp-1018062) | 0.5739 | 0.000 | 3 |
MgBi (mp-1039188) | 0.3338 | 0.102 | 2 |
Li2Mg (mp-976982) | 0.3885 | 0.016 | 2 |
TiPd2 (mp-1061861) | 0.3650 | 0.000 | 2 |
LaMg (mp-1094739) | 0.3107 | 0.017 | 2 |
SrMg (mp-1094880) | 0.2548 | 0.038 | 2 |
W (mp-1065340) | 0.6171 | 0.491 | 1 |
Explore more synthesis descriptions for materials of composition TiSi2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Si |
Final Energy/Atom-6.6305 eV |
Corrected Energy-19.8915 eV
-19.8915 eV = -19.8915 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)