Final Magnetic Moment2.001 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-3.034 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.248 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 ToTiF3 + Ti |
Band Gap0.442 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 296.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 242.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 305.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 327.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 190.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 305.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 242.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 343.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 233.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 114.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 134.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 186.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 114.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 296.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 305.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 305.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 215.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 114.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 152.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 114.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 343.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 242.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 233.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 114.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 134.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 134.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 327.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 46.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 267.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 152.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 134.8 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 114.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 53.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 350.6 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 233.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 190.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 215.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 323.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 134.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 76.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 140.1 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 152.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 296.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 269.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 269.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 190.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 343.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 242.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 188.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
201 | 63 | 63 | 0 | 0 | 0 |
63 | 201 | 63 | 0 | 0 | 0 |
63 | 63 | 201 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.8 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 5.8 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 5.8 | 0 | 0 | 0 |
0 | 0 | 0 | 21.1 | 0 | 0 |
0 | 0 | 0 | 0 | 21.1 | 0 |
0 | 0 | 0 | 0 | 0 | 21.1 |
Shear Modulus GV56 GPa |
Bulk Modulus KV109 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR109 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH109 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbCoSb (mp-31460) | 0.0000 | 0.021 | 3 |
TiFeSb (mp-10755) | 0.0000 | 0.000 | 3 |
LiMgAs (mp-12558) | 0.0000 | 0.000 | 3 |
LiGaSi (mp-11390) | 0.0000 | 0.046 | 3 |
YbCuGe (mp-13306) | 0.0000 | 0.162 | 3 |
PuO2 (mp-1959) | 0.0000 | 0.000 | 2 |
SnO2 (mp-12979) | 0.0000 | 0.246 | 2 |
Na2Se (mp-1266) | 0.0000 | 0.000 | 2 |
TbO2 (mp-2458) | 0.0000 | 0.129 | 2 |
H2Se (mp-24420) | 0.0000 | 0.701 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv F |
Final Energy/Atom-6.6131 eV |
Corrected Energy-19.8392 eV
-19.8392 eV = -19.8392 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)