material

NiCl2

ID:

mp-27396

DOI:

10.17188/1201613

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Nickel chloride High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-0.972 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
3.22 g/cm3

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

Decomposes To
Stable
Band Gap
0.916 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
We have not yet calculated a detailed bandstructure for this material

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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 197.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 197.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 124.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 124.5
Cu (mp-30) <1 1 0> <1 1 0> 0.001 205.4
Ge (mp-32) <1 0 0> <1 0 0> 0.002 296.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.002 102.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.004 197.1
Al (mp-134) <1 1 1> <0 0 1> 0.004 197.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.005 296.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.006 205.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.008 321.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.009 102.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.010 296.4
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.016 331.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.017 197.1
InP (mp-20351) <1 0 0> <0 0 1> 0.020 249.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.022 31.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.022 197.1
InP (mp-20351) <1 1 0> <1 1 0> 0.024 102.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.026 217.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.027 155.6
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.028 342.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.036 205.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.040 197.1
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.042 280.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.042 134.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.049 290.4
GaN (mp-804) <1 1 0> <1 1 1> 0.050 206.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.051 217.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.052 155.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.052 280.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.054 124.5
Al (mp-134) <1 1 0> <1 1 0> 0.056 205.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.057 177.8
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.060 249.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.061 296.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.061 237.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.062 166.0
Te2W (mp-22693) <0 1 1> <1 0 0> 0.063 59.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.064 259.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.065 134.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.067 296.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.072 259.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.073 134.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.075 249.0
Te2W (mp-22693) <0 1 0> <0 0 1> 0.075 269.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.076 321.6
SiC (mp-8062) <1 0 0> <1 0 1> 0.077 300.9
KCl (mp-23193) <1 1 0> <0 0 1> 0.079 290.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 21 1 0 0 0
21 79 1 -0 -0 0
1 1 2 0 -0 0
0 -0 0 0 0 -0
0 -0 -0 0 0 0
0 0 0 -0 0 29
Compliance Tensor Sij (10-12Pa-1)
13.8 -3.7 -3.4 -17.3 0 0
-3.7 13.8 -3.4 17.3 0 0
-3.4 -3.4 444.4 0 0 0
-17.3 17.3 0 2394.3 0 0
0 0 0 0 2394.3 -34.6
0 0 0 0 -34.6 35.1
Shear Modulus GV
15 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
86.81
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.3068 0.000 3
Co3NiO8 (mp-765936) 0.2658 0.083 3
Co3NiO8 (mp-765866) 0.2902 0.071 3
Li2UBr6 (mp-531472) 0.2789 0.001 3
Li2UI6 (mp-570813) 0.3123 0.000 3
Ti2Mn3Cr3O16 (mp-771540) 0.6312 0.083 4
Ta2CrNO5 (mp-782717) 0.6143 0.065 4
LiV3(OF3)2 (mp-766156) 0.6107 0.063 4
Ta2CrNO5 (mp-849666) 0.6311 0.074 4
NaLa6OsI12 (mp-569905) 0.6031 0.000 4
MgCl2 (mp-23210) 0.0905 0.000 2
MgCl2 (mp-570259) 0.1296 0.002 2
Sr2N (mp-1245) 0.0984 0.000 2
Ba2N (mp-1892) 0.0228 0.000 2
MnCl2 (mp-28233) 0.1071 0.000 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cl Ni_pv
Final Energy/Atom
-3.7352 eV
Corrected Energy
-11.2057 eV
-11.2057 eV = -11.2057 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14208
Submitted by
User remarks:
  • Nickel chloride
  • High pressure experimental phase

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)