material

NiF2
ID:

mp-559798
DOI:

10.17188/1271049

Tags: Nickel fluoride - LT Nickel fluoride

Material Details

Final Magnetic Moment
2.000 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
-2.213 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
4.912 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

Electronic Structure

Topological data for ICSD ID 9168 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
212 105 105 0 0 0
105 151 114 0 0 0
105 114 151 0 0 0
0 0 0 85 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
7.7 -3 -3 0 0 0
-3 16.9 -10.7 0 0 0
-3 -10.7 16.9 0 0 0
0 0 0 11.8 0 0
0 0 0 0 26.6 0
0 0 0 0 0 26.6
Shear Modulus GV
45 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
1.39
Poisson's Ratio
0.36

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.60 0.00 0.00
0.00 2.46 0.00
0.00 0.00 2.46
Dielectric Tensor εij (total)
4.93 0.00 0.00
0.00 5.34 0.00
0.00 0.00 5.34
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.51
Polycrystalline dielectric constant εpoly
(total)
5.20
Refractive Index n
1.58
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiVO4 (mp-690490) 0.0966 0.033 3
NbCrO4 (mp-690470) 0.0374 0.027 3
LiV2F6 (mp-559701) 0.0814 0.000 3
Ga2TeO6 (mp-28931) 0.0953 0.000 3
FeSbO4 (mp-675127) 0.0698 0.000 3
Ta2CrNO5 (mp-782717) 0.2248 0.068 4
LiFe3(OF3)2 (mp-779990) 0.2338 0.005 4
LiV3(OF3)2 (mp-868491) 0.2237 0.000 4
LiCo3(OF3)2 (mp-850982) 0.2327 0.022 4
Ta2CrNO5 (mp-849504) 0.2176 0.065 4
MnO2 (mp-714975) 0.0329 0.030 2
IrCl2 (mp-862845) 0.0286 0.475 2
ZnF2 (mp-1873) 0.0044 0.000 2
MgH2 (mp-23710) 0.0289 0.000 2
HfO2 (mp-776532) 0.0282 0.025 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv F
Final Energy/Atom
-4.3653 eV
Corrected Energy
-33.1220 eV
Uncorrected energy = -26.1920 eV Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV Corrected energy = -33.1220 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 73728
  • 73457
  • 73726
  • 73727
  • 9168
  • 76271
  • 26605
  • 53988
  • 28181
  • 14145
Submitted by
User remarks:
  • Nickel fluoride - LT

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)