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-0.546 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density8.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2Pd3 + Ti2Pd |
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 MauguinPmma [51] |
Hall-P 2a 2a |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 205.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 110.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 45.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 51.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 26.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 115.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 150.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 263.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 129.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 137.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 275.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 343.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 128.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 179.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 27.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 52.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 151.4 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 150.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 150.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 132.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 26.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 67.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 167.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 150.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 132.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 52.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 137.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 55.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 207.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 275.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 206.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 129.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 137.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 344.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 110.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 110.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 27.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 263.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 317.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 179.9 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 225.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 131.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 343.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
238 | 124 | 105 | 0 | 0 | 0 |
124 | 236 | 88 | 0 | 0 | 0 |
105 | 88 | 277 | 0 | 0 | 0 |
0 | 0 | 0 | -20 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -2.8 | -1.5 | 0 | 0 | 0 |
-2.8 | 6 | -0.9 | 0 | 0 | 0 |
-1.5 | -0.9 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | -49.5 | 0 | 0 |
0 | 0 | 0 | 0 | 19.5 | 0 |
0 | 0 | 0 | 0 | 0 | 35.9 |
Shear Modulus GV41 GPa |
Bulk Modulus KV154 GPa |
Shear Modulus GR142 GPa |
Bulk Modulus KR154 GPa |
Shear Modulus GVRH92 GPa |
Bulk Modulus KVRH154 GPa |
Elastic Anisotropy-3.57 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCeMg14 (mp-1099097) | 0.2552 | 0.119 | 3 |
CrFeCoNi (mp-1012640) | 0.6697 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.7212 | 0.193 | 4 |
TiPt (mp-998949) | 0.1044 | 0.000 | 2 |
Ag3Sb (mp-2273) | 0.1521 | 0.075 | 2 |
Mg3Bi (mp-1039198) | 0.1329 | 0.138 | 2 |
Y2Mg (mp-1094424) | 0.1320 | 0.083 | 2 |
Mg2Bi (mp-1038781) | 0.1347 | 0.120 | 2 |
Hg (mp-975272) | 0.5739 | 0.001 | 1 |
Tl (mp-972351) | 0.5965 | 0.000 | 1 |
Hg (mp-569360) | 0.5506 | 0.001 | 1 |
W (mp-1065340) | 0.4154 | 0.491 | 1 |
Cs (mp-1012110) | 0.4670 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Pd |
Final Energy/Atom-7.0817 eV |
Corrected Energy-28.3266 eV
-28.3266 eV = -28.3266 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)