Final Magnetic Moment3.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.563 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.170 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaNiF3 + Na5Fe3F14 + NiF2 |
Band Gap2.627 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 MauguinImm2 [44] |
HallI 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 282.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 289.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 304.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 228.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 236.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 165.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 228.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 188.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 236.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 228.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 236.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 276.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 276.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 304.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 304.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 152.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 96.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 304.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 165.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 228.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 282.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 276.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 157.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 331.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 282.3 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 282.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 304.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 276.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 315.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 221.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 152.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 304.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 219.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 282.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 157.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 110.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 228.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 282.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 94.1 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 219.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 94.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 276.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 219.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 282.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 157.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 228.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 331.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 221.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 219.4 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 76.2 |
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) |
|||||
---|---|---|---|---|---|
-4.70553 | -3.54523 | -3.08369 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.64237 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.02959 | 0.00000 |
Piezoelectric Modulus ‖eij‖max6.64980 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.20 | 0.00 | 0.00 |
0.00 | 2.26 | 0.00 |
0.00 | 0.00 | 2.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
162.50 | 0.00 | 0.00 |
0.00 | 89.21 | 0.00 |
0.00 | 0.00 | 8.51 |
Polycrystalline dielectric constant
εpoly∞
2.24
|
Polycrystalline dielectric constant
εpoly
86.74
|
Refractive Index n1.50 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2Os2O7 (mp-2923) | 0.3505 | 0.000 | 3 |
Sr2Sb2O7 (mp-4103) | 0.2877 | 0.000 | 3 |
Ca2Sb2O7 (mp-16280) | 0.2792 | 0.000 | 3 |
Cd2Sb2O7 (mp-16281) | 0.2985 | 0.009 | 3 |
Ag2Te2O7 (mp-13211) | 0.3335 | 0.002 | 3 |
Na2CrCoF7 (mp-565368) | 0.2412 | 0.006 | 4 |
Na2GaNiF7 (mp-565426) | 0.2191 | 0.055 | 4 |
Na2FeNiF7 (mp-558817) | 0.1792 | 0.172 | 4 |
Na2FeNiF7 (mp-621502) | 0.1806 | 0.172 | 4 |
Na2CrNiF7 (mp-566540) | 0.1902 | 0.000 | 4 |
KCaNb2O6F (mp-682067) | 0.6732 | 0.009 | 5 |
NaGd3Ti2(SbO7)2 (mp-40451) | 0.7203 | 0.000 | 5 |
NaDy3Ti2(SbO7)2 (mp-40478) | 0.6869 | 0.000 | 5 |
Sr3LiTa4(O6F)2 (mp-756170) | 0.7285 | 0.038 | 5 |
YTi2CdO6F (mp-686765) | 0.7116 | 0.142 | 5 |
NaYTiNbO6F (mp-42599) | 0.5748 | 0.053 | 6 |
NaPrTiNbO6F (mp-42897) | 0.6732 | 0.035 | 6 |
NaGdTiNbO6F (mp-42981) | 0.6007 | 0.047 | 6 |
NaCeTiNbO6F (mp-43055) | 0.6894 | 0.039 | 6 |
NaNdTiNbO6F (mp-43134) | 0.6634 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv Ni_pv F |
Final Energy/Atom-4.5556 eV |
Corrected Energy-110.0177 eV
-110.0177 eV = -100.2237 eV (uncorrected energy) - 9.7940 eV (MP Advanced 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)