material

ZrI2

ID:

mp-570506

DOI:

10.17188/1275748

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

Tags: Zirconium diiodide - beta

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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24807

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)