material

ZrI2
ID:

mp-571279
DOI:

10.17188/1276180

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
-0.893 eV

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

Energy Above Hull / Atom
< 0.001 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
0.247 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

Electronic Structure

Topological data for ICSD ID 26418 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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%)

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:
Visualize with ELATE
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)
348.7 -5.8 -8.8 0 -12.1 0
-5.8 13.9 -1.7 0 3.7 0
-8.8 -1.7 14.9 0 6 0
0 0 0 37.4 0 -8.5
-12.1 3.7 6 0 2033.4 0
0 0 0 -8.5 0 5341
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
114.67
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbTe4Ir (mp-505164) 0.5427 0.000 3
TaTe4Ir (mp-17287) 0.5392 0.000 3
Sb2MoSe (mp-29912) 0.6609 0.000 3
BaYbSn3 (mp-571479) 0.6759 0.000 3
BaCaSn3 (mp-583645) 0.6735 0.000 3
Te2Mo (mp-7459) 0.2922 0.015 2
DyBr2 (mp-30025) 0.6209 0.203 2
ZrI2 (mp-570506) 0.0277 0.000 2
Te2W (mp-22693) 0.3183 0.000 2
Tl2Te3 (mp-680731) 0.6477 0.047 2
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: Zr_sv I
Final Energy/Atom
-4.7578 eV
Corrected Energy
-57.0937 eV
-57.0937 eV = -57.0937 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 26418
Submitted by
User remarks:
  • Zirconium(II) iodide - alpha

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)