Final Magnetic Moment0.000 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-3.279 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNb(OF)2 + LiNbF6 + LiF |
Band Gap3.894 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 280.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 304.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 46.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 162.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 322.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 248.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 258.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 307.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 162.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 257.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 304.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 219.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 70.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 248.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 280.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 281.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 248.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 162.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 131.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 164.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 140.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 257.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 351.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 131.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 234.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 304.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 140.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 240.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 211.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 348.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 300.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 351.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 281.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 322.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 298.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 257.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 202.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 202.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 257.9 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 322.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 234.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 211.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 187.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 304.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 187.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 234.5 |
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.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.15651 | 0.03817 | 0.10089 | 0.00000 | 0.09452 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.20350 | 0.00000 | 0.06515 |
0.01560 | 0.09156 | 0.24476 | 0.00000 | 0.25849 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.40176 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.69 | 0.00 | 0.12 |
0.00 | 2.51 | 0.00 |
0.12 | 0.00 | 2.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.00 | 0.00 | -1.05 |
0.00 | 8.43 | 0.00 |
-1.05 | 0.00 | 11.41 |
Polycrystalline dielectric constant
εpoly∞
2.62
|
Polycrystalline dielectric constant
εpoly
9.61
|
Refractive Index n1.62 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMn2F6 (mp-763784) | 0.3621 | 0.067 | 3 |
NaLuCl4 (mp-29001) | 0.3671 | 0.000 | 3 |
LiVF4 (mp-777566) | 0.3792 | 0.033 | 3 |
Li2VF6 (mp-766862) | 0.3381 | 0.021 | 3 |
ScMo3O8 (mp-632694) | 0.3664 | 0.164 | 3 |
LiCo2OF5 (mp-780688) | 0.3707 | 0.237 | 4 |
LiV2OF5 (mp-767433) | 0.3659 | 0.055 | 4 |
LiV2OF5 (mp-766658) | 0.3547 | 0.175 | 4 |
Li2VOF5 (mp-765925) | 0.3647 | 0.003 | 4 |
Li2NbOF5 (mp-756639) | 0.1138 | 0.010 | 4 |
Fe2N (mp-684744) | 0.4241 | 0.151 | 2 |
Cr2N (mp-8780) | 0.4685 | 0.000 | 2 |
Mn2N (mp-9981) | 0.4767 | 0.000 | 2 |
Fe2N (mp-21476) | 0.3898 | 0.057 | 2 |
Pd2N (mp-510087) | 0.4186 | 0.514 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv O F |
Final Energy/Atom-6.0868 eV |
Corrected Energy-55.4835 eV
-55.4835 eV = -54.7812 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)
|
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)