material

NaNiF3

ID:

mp-561480

DOI:

10.17188/1272095


Tags: Sodium nickel fluoride Sodium trifluoroniccolate Sodium nickel trifluoride

Material Details

Final Magnetic Moment
8.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.494 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
3.91 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
4.611 eV

In 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.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.000 151.6
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.002 151.6
GaP (mp-2490) <1 1 1> <0 1 0> 0.005 210.3
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.007 210.3
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.008 203.0
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.015 121.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.017 43.5
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.018 155.5
AlN (mp-661) <0 0 1> <0 0 1> 0.019 151.6
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.020 207.4
WS2 (mp-224) <1 0 0> <1 1 1> 0.025 135.3
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.026 53.0
BN (mp-984) <1 1 0> <0 1 0> 0.028 168.2
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.028 53.0
BN (mp-984) <1 1 1> <0 1 0> 0.030 168.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.031 333.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.033 217.5
InAs (mp-20305) <1 0 0> <1 1 0> 0.036 302.5
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.036 84.1
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.038 42.1
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.038 168.2
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.040 60.5
Si (mp-149) <1 1 0> <0 1 0> 0.040 42.1
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.043 302.5
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.044 67.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.046 333.4
SiC (mp-11714) <1 1 1> <0 0 1> 0.052 333.4
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.052 304.5
BN (mp-984) <0 0 1> <0 1 1> 0.059 103.7
Si (mp-149) <1 1 1> <0 1 0> 0.066 210.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.066 30.3
Cu (mp-30) <1 1 0> <0 1 0> 0.067 168.2
Te2W (mp-22693) <0 1 0> <1 1 1> 0.067 270.7
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.069 51.8
SiC (mp-7631) <1 0 1> <1 1 0> 0.070 242.0
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.070 210.3
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.071 42.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.073 151.6
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.074 168.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.074 304.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.075 304.5
C (mp-48) <0 0 1> <0 0 1> 0.076 181.9
LaF3 (mp-905) <0 0 1> <1 0 1> 0.078 318.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.079 151.6
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.080 302.5
WS2 (mp-224) <0 0 1> <1 0 1> 0.081 53.0
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.081 53.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.086 130.5
InSb (mp-20012) <1 1 0> <0 1 0> 0.091 126.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.091 304.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 45 59 0 0 0
45 129 42 0 0 0
59 42 113 0 0 0
0 0 0 30 0 0
0 0 0 0 41 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
10.3 -2.1 -4.6 0 0 0
-2.1 9.2 -2.3 0 0 0
-4.6 -2.3 12 0 0 0
0 0 0 33.2 0 0
0 0 0 0 24.2 0
0 0 0 0 0 28.2
Shear Modulus GV
37 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
18
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: F Na_pv Ni_pv
Final Energy/Atom
-4.3312 eV
Corrected Energy
-95.2805 eV
-95.2805 eV = -86.6245 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9008
  • 200062
  • 72319

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)