material

ZrI3

ID:

mp-23282

DOI:

10.17188/1199391

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

Tags: Zirconium(III) iodide

Material Details

Final Magnetic Moment
0.081 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
-0.966 eV

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

Energy Above Hull / Atom
0.002 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
4.27 g/cm3

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

Decomposes To
ZrI3
Band Gap
0.000 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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Mg (mp-153) <0 0 1> <0 0 1> 0.000 166.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 222.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 166.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 166.6
BN (mp-984) <1 0 1> <0 0 1> 0.001 222.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.001 222.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 166.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 222.1
GaN (mp-804) <0 0 1> <0 0 1> 0.001 222.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 222.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 222.1
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.002 214.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.002 55.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.002 222.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.003 166.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.004 222.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 166.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.004 333.2
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.005 230.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.005 166.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.005 222.1
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.005 222.1
Mg (mp-153) <1 0 0> <1 0 0> 0.006 264.4
Ni (mp-23) <1 1 0> <1 1 0> 0.008 274.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.008 211.5
Al (mp-134) <1 1 0> <1 0 1> 0.008 230.1
AlN (mp-661) <1 0 0> <0 0 1> 0.008 277.7
C (mp-48) <1 1 1> <1 0 1> 0.008 306.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.008 222.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.009 222.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.009 158.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.010 264.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.010 264.4
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.011 230.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.013 264.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.013 158.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.013 264.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.013 222.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.013 222.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.014 55.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.015 222.1
C (mp-66) <1 1 0> <1 0 1> 0.015 306.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.015 264.4
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.017 306.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.017 183.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.017 264.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.017 55.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.017 183.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.017 211.5
LiF (mp-1138) <1 1 0> <1 0 1> 0.018 230.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 0 -0 0 0 0
0 2 -0 0 0 0
-0 -0 41 0 0 -0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 -0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
438 -25 0.1 0 0 0
-25 438 0.1 0 0 0
0.1 0.1 24.2 0 0 0
0 0 0 711.3 0 0
0 0 0 0 711.3 0
0 0 0 0 0 926
Shear Modulus GV
4 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
12.07
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zr_sv I
Final Energy/Atom
-4.2425 eV
Corrected Energy
-33.9398 eV
-33.9398 eV = -33.9398 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 32704
  • 23946
  • 35317

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)