material

ZrI2

ID:

mp-570506

DOI:

10.17188/1275748

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

Tags: Zirconium diiodide - beta High pressure experimental phase

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
5.36 g/cm3

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

Decomposes To
Stable
Band Gap
0.286 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
Crystal System
orthorhombic

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%)

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]
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.003 258.1
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.004 263.4
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.007 309.0
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.009 247.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.009 129.1
CaCO3 (mp-3953) <1 0 1> <0 1 1> 0.010 268.4
AlN (mp-661) <1 1 0> <0 1 0> 0.011 247.2
C (mp-66) <1 1 0> <0 1 1> 0.014 268.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.015 258.1
C (mp-48) <1 1 1> <0 0 1> 0.016 235.4
SiC (mp-8062) <1 1 0> <0 1 0> 0.018 247.2
NaCl (mp-22862) <1 1 0> <0 1 0> 0.022 185.4
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.023 129.1
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.025 268.4
SiC (mp-7631) <1 1 0> <0 1 0> 0.026 247.2
ZnO (mp-2133) <0 0 1> <0 1 0> 0.026 185.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.027 258.1
CaCO3 (mp-3953) <1 0 0> <0 1 1> 0.028 268.4
InSb (mp-20012) <1 1 1> <0 1 0> 0.033 309.0
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.035 185.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.036 156.9
CdTe (mp-406) <1 1 1> <0 1 0> 0.040 309.0
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.042 309.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.043 226.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.044 156.9
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.052 129.1
AlN (mp-661) <0 0 1> <0 0 1> 0.056 261.5
Al (mp-134) <1 1 0> <0 1 0> 0.058 185.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.061 183.1
Ni (mp-23) <1 0 0> <0 0 1> 0.065 209.2
TiO2 (mp-390) <1 0 1> <0 0 1> 0.079 78.5
C (mp-48) <1 0 1> <0 0 1> 0.079 340.0
Te2W (mp-22693) <0 1 1> <1 0 0> 0.080 113.3
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.080 309.0
GaTe (mp-542812) <0 0 1> <0 1 0> 0.081 309.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.085 129.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.090 129.1
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.091 263.4
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.092 247.2
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.093 313.8
GaSe (mp-1943) <0 0 1> <0 1 1> 0.095 201.3
GaSe (mp-1943) <1 0 0> <0 1 1> 0.096 67.1
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.098 232.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.101 129.1
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.111 247.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.116 183.1
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.116 268.4
BN (mp-984) <0 0 1> <0 1 0> 0.116 247.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.118 130.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.119 129.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 -1 8 0 0 0
-1 1 -0 0 0 0
8 -0 72 0 0 0
0 0 0 0 0 0
0 0 0 0 26 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
15.4 13.8 -1.8 0 0 0
13.8 943 -1 0 0 0
-1.8 -1 14.1 0 0 0
0 0 0 2325.4 0 0
0 0 0 0 38.1 0
0 0 0 0 0 2496.4
Shear Modulus GV
14 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
98.53
Poisson's Ratio
0.17

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbTe4Ir (mp-505164) 0.5394 0.000 3
TaTe4Ir (mp-17287) 0.5347 0.000 3
Sb2MoSe (mp-29912) 0.6527 0.000 3
BaYbSn3 (mp-571479) 0.6749 0.000 3
BaCaSn3 (mp-583645) 0.6726 0.000 3
Te2Mo (mp-7459) 0.2764 0.016 2
DyBr2 (mp-30025) 0.6116 0.190 2
ZrI2 (mp-571279) 0.0277 0.000 2
Te2W (mp-22693) 0.3049 0.000 2
Tl2Te3 (mp-680731) 0.6465 0.024 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
-4.7571 eV
Corrected Energy
-57.0847 eV
-57.0847 eV = -57.0847 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24807
Submitted by
User remarks:
  • Zirconium diiodide - beta
  • High pressure experimental phase

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)