material

NiF2

ID:

mp-559798

DOI:

10.17188/1271049


Tags: Nickel fluoride Nickel fluoride - LT

Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.130 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
4.66 g/cm3

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

Decomposes To
Stable
Band Gap
4.803 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.004 22.1
Cu (mp-30) <1 1 0> <1 1 0> 0.008 166.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.009 44.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.012 110.5
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.012 318.3
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.012 26.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.014 44.2
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.019 30.3
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.023 185.7
GaTe (mp-542812) <1 0 1> <1 0 0> 0.023 293.4
Ni (mp-23) <1 0 0> <1 0 0> 0.025 73.4
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.030 318.3
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.032 318.3
InP (mp-20351) <1 0 0> <1 0 0> 0.033 176.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.035 117.4
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.035 132.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.036 110.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.040 110.5
AlN (mp-661) <1 0 0> <1 1 0> 0.041 62.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.041 198.9
AlN (mp-661) <1 1 0> <1 1 0> 0.043 269.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.044 117.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.045 166.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.045 166.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.050 212.2
AlN (mp-661) <1 0 1> <1 0 1> 0.051 53.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.056 293.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.056 117.4
AlN (mp-661) <0 0 1> <1 0 0> 0.057 102.7
SiC (mp-8062) <1 1 1> <1 1 0> 0.057 166.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.058 228.2
Au (mp-81) <1 0 0> <1 0 0> 0.059 88.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.059 308.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.059 14.7
Si (mp-149) <1 1 0> <1 0 0> 0.060 293.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.060 20.7
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.061 53.1
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.062 132.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.065 103.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.067 186.7
BN (mp-984) <1 1 1> <1 1 0> 0.068 269.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.071 166.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.072 110.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.077 287.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.077 117.4
ZnO (mp-2133) <1 1 1> <1 0 1> 0.082 159.2
Al (mp-134) <1 1 1> <1 0 0> 0.085 308.1
KCl (mp-23193) <1 1 1> <1 1 1> 0.086 212.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.086 212.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.087 212.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 81 81 0 0 0
81 136 92 0 0 0
81 92 136 0 0 0
0 0 0 90 0 0
0 0 0 0 43 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
7 -2.5 -2.5 0 0 0
-2.5 14.3 -8.1 0 0 0
-2.5 -8.1 14.3 0 0 0
0 0 0 11.1 0 0
0 0 0 0 23.3 0
0 0 0 0 0 23.3
Shear Modulus GV
50 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
1.13
Poisson's Ratio
0.32

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.60 0.00 0.00
-0.00 2.47 0.00
0.00 0.00 2.47
Dielectric Tensor εij (total)
4.93 0.00 0.00
0.00 5.34 0.01
0.00 0.01 5.34
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.51
Polycrystalline dielectric constant εpoly
(total)
5.20
Refractive Index n
1.58
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv F
Final Energy/Atom
-4.2818 eV
Corrected Energy
-30.0191 eV
-30.0191 eV = -25.6911 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 73728
  • 14145
  • 53988
  • 26605
  • 76271
  • 9168
  • 73457
  • 28181
  • 73726
  • 73727

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)