Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.861 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgF2 + TiF4 |
Band Gap0.270 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.0 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 159.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 83.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 147.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 206.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 125.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 209.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 41.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 209.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 142.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 177.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 201.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 137.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 277.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 356.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 167.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 50.4 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 158.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 219.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 88.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 29.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 83.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 147.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 167.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 287.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 137.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 325.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 167.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 209.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 266.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 -1> | 126.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 125.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 88.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 88.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 201.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 88.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 167.4 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 334.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 179.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 1> | 253.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 137.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 88.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 301.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 191.9 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 317.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 191.9 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 137.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 356.4 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 302.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
60 | 12 | 9 | -4 | -5 | 4 |
12 | 26 | -2 | 16 | -5 | 8 |
9 | -2 | 15 | -7 | -9 | -4 |
-4 | 16 | -7 | 11 | 1 | 2 |
-5 | -5 | -9 | 1 | 37 | -7 |
4 | 8 | -4 | 2 | -7 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
109.6 | -181.5 | -92 | 355.1 | -125.7 | -405 |
-181.5 | 327.3 | 218 | -635.1 | 267.7 | 868.8 |
-92 | 218 | 100.7 | -359.3 | 106.9 | 250 |
355.1 | -635.1 | -359.3 | 1374.3 | -512.5 | -1709.8 |
-125.7 | 267.7 | 106.9 | -512.5 | 194.3 | 516.7 |
-405 | 868.8 | 250 | -1709.8 | 516.7 | 1663.1 |
Shear Modulus GV16 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy63.19 |
Poisson's Ratio0.14 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.40 | 0.22 | 0.04 |
0.22 | 2.91 | -0.01 |
0.04 | -0.01 | 4.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.04 | -1.82 | -0.87 |
-1.82 | 6.91 | 0.15 |
-0.87 | 0.15 | 16.53 |
Polycrystalline dielectric constant
εpoly∞
4.01
|
Polycrystalline dielectric constant
εpoly
12.16
|
Refractive Index n2.00 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiCuF6 (mp-1025502) | 0.3449 | 0.000 | 3 |
AgPdF6 (mp-31215) | 0.4670 | 0.000 | 3 |
AgSnF6 (mp-10809) | 0.2430 | 0.000 | 3 |
CuSnF6 (mp-4701) | 0.4201 | 0.000 | 3 |
CuMoF6 (mp-611706) | 0.3695 | 0.000 | 3 |
Cs2ZrCu3F12 (mp-9202) | 0.6746 | 0.002 | 4 |
CrTe(WO6)2 (mp-775790) | 0.6601 | 0.099 | 4 |
Cs2KMn3F12 (mp-619127) | 0.7443 | 0.000 | 4 |
Cs2LiAl3F12 (mp-13634) | 0.6776 | 0.000 | 4 |
BiF5 (mvc-15798) | 0.6145 | 0.006 | 2 |
VF4 (mp-765919) | 0.6101 | 0.013 | 2 |
MnF3 (mp-766789) | 0.4875 | 0.032 | 2 |
NiF3 (mp-614777) | 0.6210 | 0.082 | 2 |
VF4 (mp-765237) | 0.5979 | 0.006 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ag F |
Final Energy/Atom-5.2676 eV |
Corrected Energy-42.1410 eV
-42.1410 eV = -42.1410 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)