material

ICl2
ID:

mp-864616
DOI:

10.17188/1310022

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.399 eV

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

Energy Above Hull / Atom
0.199 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
ICl + ICl3
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

Electronic Structure

Band Structure and Density of States

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

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:
Visualize with ELATE
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 -625 2231.4 0 0 0
1.8 2231.4 -625 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
194.01
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
-1.7296 eV
Corrected Energy
-12.8339 eV
Uncorrected energy = -10.3779 eV Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV Corrected energy = -12.8339 eV

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)