material

ICl2

ID:

mp-864616

DOI:

10.17188/1310022


Material Details

Final Magnetic Moment
-0.001 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
-0.382 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.198 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
2.38 g/cm3

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

Decomposes To
ICl3 + ICl
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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <1 0 0> <0 0 1> -0.001 253.4
ZrO2 (mp-2858) <1 0 1> <0 0 1> -0.001 126.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> -0.001 253.4
Cu (mp-30) <1 1 1> <1 1 1> -0.001 160.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> -0.001 190.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> -0.000 63.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> -0.000 63.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.000 316.8
Mg (mp-153) <1 0 0> <0 0 1> 0.000 253.4
BN (mp-984) <0 0 1> <1 0 0> 0.000 173.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.000 195.9
InP (mp-20351) <1 0 0> <0 0 1> 0.000 316.8
C (mp-66) <1 0 0> <0 0 1> 0.000 63.4
KCl (mp-23193) <1 1 0> <1 0 1> 0.000 288.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.001 342.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 63.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.001 190.1
Au (mp-81) <1 0 0> <0 0 1> 0.001 316.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.001 63.4
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.001 195.9
Ag (mp-124) <1 0 0> <0 0 1> 0.001 316.8
BN (mp-984) <1 1 1> <1 1 0> 0.001 342.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.001 63.4
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.002 144.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.002 253.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.002 63.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.002 63.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.002 160.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.003 316.8
MgO (mp-1265) <1 1 1> <1 0 1> 0.003 288.8
BN (mp-984) <1 0 0> <0 0 1> 0.003 190.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.003 63.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.003 242.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.003 126.7
Ni (mp-23) <1 0 0> <1 0 0> 0.003 311.7
Al (mp-134) <1 0 0> <1 0 0> 0.003 277.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.004 253.4
ZnO (mp-2133) <1 1 0> <1 0 1> 0.004 216.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.004 316.8
Mg (mp-153) <1 1 0> <1 0 0> 0.004 173.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.004 253.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.004 316.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.005 316.8
MoS2 (mp-1434) <1 1 0> <1 1 1> 0.005 240.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.005 316.8
AlN (mp-661) <1 1 1> <1 0 0> 0.005 173.2
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.005 216.6
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.005 190.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.005 63.4
C (mp-48) <1 0 1> <1 0 0> 0.005 242.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 -0 -0 0 0 0
-0 0 0 0 0 0
-0 0 0 0 0 0
0 0 0 1 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
14.4 1.8 1.8 0 0 0
1.8 -624.7 2234.6 0 0 0
1.8 2234.6 -624.7 0 0 0
0 0 0 1418.8 0 0
0 0 0 0 19870.3 0
0 0 0 0 0 19870.3
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
194.05
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
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: I Cl
Final Energy/Atom
-1.7239 eV
Corrected Energy
-10.3435 eV
-10.3435 eV = -10.3435 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)