material

NiCl2

ID:

mp-27396

DOI:

10.17188/1201613


Tags: Nickel chloride

Material Details

Final Magnetic Moment
1.944 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
-0.974 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
3.63 g/cm3

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

Decomposes To
Stable
Band Gap
0.757 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%)

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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Cl
Final Energy/Atom
-3.7358 eV
Corrected Energy
-11.2075 eV
-11.2075 eV = -11.2075 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14208

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)