material

NiI2

ID:

mp-27638

DOI:

10.17188/1201835


Tags: Nickel iodide

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
Unknown
Formation Energy / Atom
-0.101 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
5.58 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.000 108.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 94.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.001 121.6
GaN (mp-804) <1 0 1> <1 0 1> 0.001 247.8
AlN (mp-661) <1 0 1> <1 0 1> 0.005 247.8
Ni (mp-23) <1 1 1> <0 0 1> 0.006 256.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.009 94.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.017 94.6
AlN (mp-661) <0 0 1> <0 0 1> 0.018 162.1
InP (mp-20351) <1 0 0> <0 0 1> 0.023 283.8
C (mp-48) <0 0 1> <0 0 1> 0.026 162.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.028 216.2
CdS (mp-672) <1 0 0> <0 0 1> 0.037 256.7
Al (mp-134) <1 1 1> <0 0 1> 0.037 256.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.038 283.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.046 175.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.059 162.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.066 270.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.071 216.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.071 337.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.074 256.7
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.077 283.8
Te2W (mp-22693) <0 1 1> <0 0 1> 0.080 175.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.096 216.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.097 216.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.101 216.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.101 202.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.110 216.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.111 162.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.114 216.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.116 244.5
C (mp-66) <1 1 0> <0 0 1> 0.117 364.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.118 216.2
InP (mp-20351) <1 1 0> <0 0 1> 0.121 202.7
Ge (mp-32) <1 1 1> <0 0 1> 0.127 175.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.130 310.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.130 283.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.141 202.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.142 243.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.157 216.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.159 364.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.162 162.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.163 94.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.167 337.8
Au (mp-81) <1 0 0> <0 0 1> 0.167 283.8
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.170 324.3
Cu (mp-30) <1 1 0> <0 0 1> 0.171 364.8
C (mp-48) <1 0 0> <0 0 1> 0.175 216.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.179 364.8
SiC (mp-11714) <1 0 0> <0 0 1> 0.183 337.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
64 21 7 0 -0 0
21 64 7 -0 -0 0
7 7 5 0 -0 -0
0 -0 0 1 -0 -0
-0 -0 -0 -0 1 0
0 -0 -0 -0 0 22
Compliance Tensor Sij (10-12Pa-1)
18.9 -4.1 -19.7 -0.7 0 0
-4.1 18.9 -19.7 0.7 0 0
-19.7 -19.7 254.4 0 0 0
-0.7 0.7 0 1415.3 0 0
0 0 0 0 1415.3 -1.4
0 0 0 0 -1.4 46.1
Shear Modulus GV
11 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
35.96
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ni_pv I
Final Energy/Atom
-3.0394 eV
Corrected Energy
-9.1181 eV
-9.1181 eV = -9.1181 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 22108

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)