material

NiF2

ID:

mp-566755

DOI:

10.17188/1273538


Tags: Nickel fluoride - HP

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
0.001 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
4.67 g/cm3

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

Decomposes To
NiF2
Band Gap
4.814 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.005 110.1
Au (mp-81) <1 0 0> <0 0 1> 0.008 86.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.008 115.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.008 115.8
AlN (mp-661) <0 0 1> <0 0 1> 0.008 101.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.012 115.8
Cu (mp-30) <1 1 0> <0 1 1> 0.016 165.6
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.017 184.5
Ag (mp-124) <1 0 0> <0 0 1> 0.017 86.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.022 159.2
ZnO (mp-2133) <0 0 1> <1 0 1> 0.023 131.8
PbSe (mp-2201) <1 1 0> <0 1 1> 0.025 165.6
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.026 286.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.027 217.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.032 57.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.033 188.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.034 130.3
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.035 30.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.036 22.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.038 144.8
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.040 20.7
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.040 131.8
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.042 26.4
GaSb (mp-1156) <1 1 0> <0 1 1> 0.045 165.6
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.048 103.5
GaN (mp-804) <0 0 1> <0 0 1> 0.049 115.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.050 14.5
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.053 131.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.053 316.4
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.053 79.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.054 115.8
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.054 316.4
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.056 210.9
GaAs (mp-2534) <1 0 0> <1 0 1> 0.060 131.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.062 131.8
AlN (mp-661) <1 1 0> <0 1 1> 0.063 269.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.065 217.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.065 115.8
CdSe (mp-2691) <1 1 0> <0 1 1> 0.065 165.6
AlN (mp-661) <1 0 0> <0 1 1> 0.066 62.1
SiC (mp-8062) <1 1 1> <0 1 1> 0.067 165.6
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.068 165.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.069 115.8
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.072 231.7
Al (mp-134) <1 0 0> <1 0 1> 0.082 131.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.084 72.4
MgO (mp-1265) <1 1 0> <0 1 1> 0.084 227.7
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.085 132.7
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.085 275.1
Ge (mp-32) <1 0 0> <1 0 1> 0.086 131.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
199 80 80 0 0 0
80 136 91 0 0 0
80 91 136 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 14.2 -8 0 0 0
-2.5 -8 14.2 0 0 0
0 0 0 11.1 0 0
0 0 0 0 23.2 0
0 0 0 0 0 23.2
Shear Modulus GV
50 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
1.10
Poisson's Ratio
0.31

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 2.48
Dielectric Tensor εij (total)
4.95 -0.00 0.00
-0.00 5.33 0.00
0.00 0.00 5.32
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.52
Polycrystalline dielectric constant εpoly
(total)
5.20
Refractive Index n
1.59
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
36
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv F
Final Energy/Atom
-4.2810 eV
Corrected Energy
-30.0140 eV
-30.0140 eV = -25.6860 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 34307

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)