Final Magnetic Moment0.001 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-0.359 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. |
Density12.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaNi3 |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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> | 302.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 255.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 160.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 234.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 137.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 139.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 209.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 234.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 278.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 132.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 255.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 116.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 224.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 116.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 314.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 44.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 116.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 220.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 309.2 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 321.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 229.4 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 137.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 348.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 346.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 269.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 220.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 265.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 132.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 239.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 192.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 299.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 314.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 302.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 132.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 309.2 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 299.5 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 119.8 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 314.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 175.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 162.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 268.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 302.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 302.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 275.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 162.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 275.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 353.4 |
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 |
---|---|---|---|
ZrTi2Ni9 (mp-1095547) | 0.1478 | 0.021 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2185 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1912 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.2082 | 0.193 | 4 |
Cu4Pd (mp-30594) | 0.1484 | 0.015 | 2 |
VCo3 (mp-542614) | 0.1191 | 0.000 | 2 |
NbPd3 (mp-669692) | 0.1356 | 0.000 | 2 |
TaPt3 (mp-567638) | 0.1075 | 0.000 | 2 |
NbPt3 (mp-12700) | 0.1276 | 0.003 | 2 |
Pr (mp-567630) | 0.2508 | 0.008 | 1 |
Si (mp-1094057) | 0.2370 | 0.516 | 1 |
Sc (mp-1055932) | 0.2501 | 0.052 | 1 |
Pr (mp-1059528) | 0.2449 | 0.010 | 1 |
Mg (mp-1094122) | 0.2539 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ni_pv |
Final Energy/Atom-7.6580 eV |
Corrected Energy-122.5278 eV
-122.5278 eV = -122.5278 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)