material

CaI2

ID:

mp-30031

DOI:

10.17188/1204463

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

Tags: Calcium iodide - 2H

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
Unknown
Formation Energy / Atom
-1.647 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
3.39 g/cm3

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

Decomposes To
Stable
Band Gap
3.897 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
P3m1 [164]
Hall
-P 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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 232.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.001 125.2
Au (mp-81) <1 1 0> <1 1 1> 0.001 197.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.001 125.2
GaN (mp-804) <1 0 0> <1 1 0> 0.001 253.7
GaN (mp-804) <1 1 0> <1 1 1> 0.001 263.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.003 293.0
Mg (mp-153) <1 0 0> <1 1 0> 0.003 253.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.003 253.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.005 125.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.005 125.2
Ag (mp-124) <1 1 0> <1 1 1> 0.005 197.7
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.006 253.7
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.007 131.8
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.007 253.7
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.007 63.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.008 268.4
WS2 (mp-224) <1 0 1> <1 0 1> 0.008 326.1
GaN (mp-804) <1 1 1> <1 0 0> 0.008 183.1
Mg (mp-153) <1 1 1> <1 0 0> 0.009 183.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.009 126.9
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.010 125.2
BN (mp-984) <0 0 1> <0 0 1> 0.010 71.6
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.010 63.4
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.011 253.7
SiC (mp-8062) <1 0 0> <1 1 0> 0.011 253.7
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.011 317.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.011 219.7
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.011 126.9
CsI (mp-614603) <1 0 0> <1 1 0> 0.013 63.4
BN (mp-984) <1 0 1> <1 0 0> 0.014 183.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.015 286.3
Mg (mp-153) <1 1 0> <1 1 0> 0.015 253.7
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.015 63.4
AlN (mp-661) <0 0 1> <1 1 0> 0.016 126.9
SiC (mp-11714) <1 1 1> <1 1 1> 0.019 329.5
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.019 253.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.019 71.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.020 146.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.021 71.6
AlN (mp-661) <1 0 1> <1 1 1> 0.022 263.6
Ge (mp-32) <1 1 1> <0 0 1> 0.024 232.6
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.028 131.8
InP (mp-20351) <1 1 0> <1 1 1> 0.029 197.7
PbS (mp-21276) <1 0 0> <1 0 1> 0.029 326.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.030 263.6
Cu (mp-30) <1 0 0> <1 0 1> 0.030 203.8
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.032 63.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.034 126.9
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.035 317.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 5 0 -1 0 0
5 23 0 1 0 -0
0 0 1 -0 0 0
-1 1 -0 0 0 0
0 0 0 0 0 -1
0 0 0 0 -1 9
Compliance Tensor Sij (10-12Pa-1)
52.3 -15.3 -5.7 186.2 0 0
-15.3 52.3 -5.7 -186.2 0 0
-5.7 -5.7 725.4 0 0 0
186.2 -186.2 0 5579.4 0 0
0 0 0 0 5579.4 372.4
0 0 0 0 372.4 135.2
Shear Modulus GV
5 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
57.09
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Ca_sv I
Final Energy/Atom
-3.3259 eV
Corrected Energy
-9.9776 eV
-9.9776 eV = -9.9776 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
4.72 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
5.09 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
6.79 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
7.16 eV
derivative discontinuity
functional
GLLB-SC
2.07 eV

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ICSD IDs
  • 52280

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)