Final Magnetic Moment3.004 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-2.764 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. |
Density4.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs2ZrCu3F12 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Apply Gaussian smoothing:
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) | <0 0 1> | <0 0 1> | 181.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 317.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 226.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 317.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 181.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 317.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 317.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 317.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 317.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 272.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 317.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 226.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 181.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 317.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 45.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 159.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 181.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 226.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 153.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 153.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 45.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 90.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 317.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 226.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 226.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 317.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 317.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 226.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 226.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 317.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 136.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 317.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 317.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 45.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 226.6 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 226.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 317.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 136.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 226.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 317.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 317.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 226.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 317.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 181.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 153.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 226.6 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 226.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiCuF6 (mp-1025502) | 0.7090 | 0.000 | 3 |
AgPdF6 (mp-31215) | 0.7045 | 0.000 | 3 |
AgSnF6 (mp-10809) | 0.6344 | 0.000 | 3 |
CuMoF6 (mp-611706) | 0.6657 | 0.059 | 3 |
TiAgF6 (mp-10810) | 0.6746 | 0.008 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Zr_sv Cu_pv F |
Final Energy/Atom-4.9689 eV |
Corrected Energy-94.9847 eV
Uncorrected energy = -89.4407 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -94.9847 eV
|
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)