Final Magnetic Moment0.009 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-0.359 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density6.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi6Sn5 |
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 |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 0 0> | 151.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 315.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 262.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 315.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 178.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 262.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 94.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 315.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 210.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 284.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 94.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 262.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 157.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 284.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 315.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 94.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 284.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 94.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 315.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 108.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 151.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 262.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 178.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 262.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 189.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 216.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 189.7 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 210.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 262.8 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 262.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 157.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 284.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 262.8 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 189.7 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 151.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 94.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 284.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 178.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 262.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 210.2 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 157.7 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 210.2 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 157.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 262.8 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 262.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 210.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 262.8 |
C (mp-66) | <1 0 0> | <0 1 0> | 189.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 94.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
170 | 77 | 67 | 0 | 0 | 0 |
77 | 164 | 57 | 0 | 0 | 0 |
67 | 57 | 188 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8 | -3.1 | -2 | 0 | 0 | 0 |
-3.1 | 8 | -1.3 | 0 | 0 | 0 |
-2 | -1.3 | 6.4 | 0 | 0 | 0 |
0 | 0 | 0 | 18.1 | 0 | 0 |
0 | 0 | 0 | 0 | 16.8 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Shear Modulus GV56 GPa |
Bulk Modulus KV103 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH102 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.27 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Sn_d |
Final Energy/Atom-6.4801 eV |
Corrected Energy-142.5620 eV
-142.5620 eV = -142.5620 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)