Final Magnetic Moment0.004 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-0.516 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 369.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 247.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 348.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 261.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 140.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 326.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 281.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 348.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 217.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 140.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 70.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 243.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 281.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 220.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 210.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 348.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 87.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 65.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 210.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 281.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 348.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 21.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 294.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 195.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 348.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 195.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 210.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 294.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 282.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 294.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 43.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 282.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.0 |
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 |
---|---|---|---|
Sm3Ni7B2 (mp-973241) | 0.0816 | 0.000 | 3 |
Dy3Ni7B2 (mp-18399) | 0.1112 | 0.000 | 3 |
Tm3Ni7B2 (mp-1005955) | 0.1735 | 0.000 | 3 |
Lu3Ni7B2 (mp-865190) | 0.1913 | 0.000 | 3 |
Er3Ni7B2 (mp-17168) | 0.1511 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Ni_pv B |
Final Energy/Atom-5.3860 eV |
Corrected Energy-129.2650 eV
Uncorrected energy = -129.2650 eV
Corrected energy = -129.2650 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)