material

ZrI2

ID:

mp-571279

DOI:

10.17188/1276180

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

Tags: Zirconium(II) iodide - alpha

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
Non-magnetic
Formation Energy / Atom
-0.895 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
5.39 g/cm3

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

Decomposes To
ZrI2
Band Gap
0.370 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
WSe2 (mp-1821) <1 1 0> <1 0 -1> 0.005 259.0
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.007 308.2
AlN (mp-661) <1 1 0> <1 0 0> 0.010 246.5
BaTiO3 (mp-5986) <1 1 0> <1 0 -1> 0.012 194.2
CaCO3 (mp-3953) <1 0 0> <1 0 -1> 0.014 259.0
C (mp-48) <1 1 1> <0 0 1> 0.017 235.4
CdWO4 (mp-19387) <0 1 0> <1 0 -1> 0.019 323.7
SiC (mp-8062) <1 1 0> <1 0 0> 0.022 246.5
NaCl (mp-22862) <1 1 0> <1 0 0> 0.025 184.9
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.029 264.2
SiC (mp-7631) <1 1 0> <1 0 0> 0.029 246.5
InSb (mp-20012) <1 1 1> <1 0 0> 0.032 308.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.033 184.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.033 156.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.038 184.9
CdTe (mp-406) <1 1 1> <1 0 0> 0.039 308.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.041 308.2
C (mp-66) <1 1 0> <1 0 1> 0.042 276.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.043 156.9
CdWO4 (mp-19387) <1 1 1> <1 1 -1> 0.044 259.8
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.050 276.3
TiO2 (mp-390) <0 0 1> <1 0 -1> 0.054 129.5
AlN (mp-661) <0 0 1> <0 0 1> 0.061 261.5
Al (mp-134) <1 1 0> <1 0 0> 0.062 184.9
Ni (mp-23) <1 0 0> <0 0 1> 0.065 209.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.065 183.1
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.074 207.2
C (mp-48) <1 0 1> <0 0 1> 0.076 340.0
NdGaO3 (mp-3196) <1 0 1> <1 0 -1> 0.079 323.7
GaTe (mp-542812) <0 0 1> <1 0 0> 0.082 308.2
TiO2 (mp-390) <1 0 1> <0 0 1> 0.083 78.5
CdWO4 (mp-19387) <1 1 0> <1 0 -1> 0.086 323.7
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.090 313.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.095 246.5
PbSe (mp-2201) <1 1 0> <1 0 -1> 0.102 323.7
SiO2 (mp-6930) <1 0 0> <1 0 -1> 0.109 194.2
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.114 225.2
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.115 225.2
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.115 276.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.118 308.2
GaSb (mp-1156) <1 1 0> <1 0 -1> 0.121 323.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.121 366.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.121 246.5
BN (mp-984) <0 0 1> <1 0 0> 0.121 246.5
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.122 183.1
Au (mp-81) <1 0 0> <1 0 0> 0.128 308.2
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.134 276.3
ZrO2 (mp-2858) <0 1 0> <1 0 -1> 0.135 194.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.136 287.7
CdSe (mp-2691) <1 1 0> <1 0 -1> 0.137 323.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 2 0 0 0
1 74 9 0 -0 0
2 9 69 0 -0 0
0 0 0 27 0 0
0 -0 -0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
348.1 -5.8 -8.8 0 -12.4 0
-5.8 13.9 -1.7 0 3.7 0
-8.8 -1.7 14.9 0 6.1 0
0 0 0 37.4 0 -8.5
-12.4 3.7 6.1 0 2033.4 0
0 0 0 -8.5 0 5342.3
Shear Modulus GV
14 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
114.68
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Zr_sv I
Final Energy/Atom
-4.7569 eV
Corrected Energy
-57.0824 eV
-57.0824 eV = -57.0824 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26418

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)