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-3.222 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density3.44 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 Gap4.935 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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> | <0 0 1> | 85.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 170.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 186.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 279.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 88.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 85.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 255.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 369.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 198.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 312.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 263.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 249.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 255.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 93.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 92.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 85.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 255.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 255.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 263.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 227.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 142.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 255.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 277.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 175.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 255.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 312.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 227.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 227.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 142.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 312.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 198.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 312.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 56.8 |
BN (mp-984) | <1 0 1> | <0 1 1> | 277.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 170.4 |
BN (mp-984) | <1 1 1> | <0 1 1> | 277.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 142.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 227.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 312.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 312.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 142.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 249.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 369.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 142.0 |
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.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.72436 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.06617 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03862 |
Piezoelectric Modulus ‖eij‖max0.72436 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.69 | 0.00 | 0.00 |
0.00 | 2.54 | 0.00 |
0.00 | 0.00 | 2.57 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.44 | 0.00 | 0.00 |
0.00 | 7.82 | 0.00 |
0.00 | 0.00 | 11.38 |
Polycrystalline dielectric constant
εpoly∞
2.60
|
Polycrystalline dielectric constant
εpoly
11.88
|
Refractive Index n1.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaLaCl5 (mp-770427) | 0.5582 | 0.063 | 3 |
NaTiSe4 (mp-28566) | 0.6062 | 0.000 | 3 |
Na2ZrF6 (mp-27307) | 0.4910 | 0.000 | 3 |
Ta2Tl4Se11 (mp-542140) | 0.6316 | 0.000 | 3 |
Ba2YCl7 (mp-768973) | 0.6056 | 0.079 | 3 |
K3TiO4F3 (mp-6305) | 0.7490 | 0.133 | 4 |
Na3NbOF6 (mp-561259) | 0.4192 | 0.000 | 4 |
Li3VOF6 (mp-765240) | 0.3445 | 0.072 | 4 |
MgH2 (mp-568441) | 0.6812 | 0.043 | 2 |
MgH2 (mp-569051) | 0.6827 | 0.040 | 2 |
NdO2 (mp-755820) | 0.7066 | 0.169 | 2 |
Bi2O5 (mvc-7514) | 0.6160 | 0.164 | 2 |
TiO2 (mp-430) | 0.7215 | 0.065 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv O F |
Final Energy/Atom-5.8218 eV |
Corrected Energy-269.9974 eV
Uncorrected energy = -256.1614 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 24.0 atoms) = -11.0880 eV
Corrected energy = -269.9974 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)