Final Magnetic Moment0.006 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-2.884 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.246 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb2F5 + NbF5 |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
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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 1 0> | 174.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 224.0 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 121.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 224.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 199.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 158.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 213.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 158.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 273.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 224.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 213.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 174.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 264.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 174.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 224.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 281.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 91.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 224.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 273.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 158.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 224.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 213.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 158.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 224.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 274.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 158.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 273.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 140.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 199.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 316.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 123.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 88.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 193.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 17.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 24.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 30.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 199.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 323.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 174.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 224.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 152.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 228.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 264.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 264.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 213.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 193.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
231 | 27 | 27 | 0 | 0 | 0 |
27 | 231 | 27 | 0 | 0 | 0 |
27 | 27 | 231 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 4.4 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 130.2 | 0 | 0 |
0 | 0 | 0 | 0 | 130.2 | 0 |
0 | 0 | 0 | 0 | 0 | 130.2 |
Shear Modulus GV45 GPa |
Bulk Modulus KV95 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR95 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH95 GPa |
Elastic Anisotropy13.61 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrZnF6 (mp-1025509) | 0.0059 | 0.000 | 3 |
ZrFeF6 (mp-608332) | 0.0056 | 0.276 | 3 |
ZrCoF6 (mp-555491) | 0.0027 | 0.116 | 3 |
ZrTiF6 (mp-16548) | 0.0205 | 0.019 | 3 |
ZrFeF6 (mp-554971) | 0.0056 | 0.276 | 3 |
CoAg3(CN)6 (mp-6573) | 0.6771 | 0.236 | 4 |
CdPd(CN)6 (mp-606650) | 0.6133 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.7024 | 0.307 | 4 |
TaF3 (mp-8338) | 0.0000 | 0.498 | 2 |
ScF3 (mp-10694) | 0.0000 | 0.000 | 2 |
Pd3N (mp-999294) | 0.0000 | 0.362 | 2 |
SnI3 (mp-1067833) | 0.0000 | 0.164 | 2 |
Na3N (mp-2639) | 0.0000 | 0.265 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv F |
Final Energy/Atom-6.4752 eV |
Corrected Energy-25.9008 eV
-25.9008 eV = -25.9008 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)