material

HfI3

ID:

mp-568002

DOI:

10.17188/1274173

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

Tags: Hafnium(III) iodide

Material Details

Final Magnetic Moment
0.002 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
-0.885 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
5.40 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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]
Cu (mp-30) <1 1 1> <0 0 1> 0.000 158.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 211.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 211.9
Au (mp-81) <1 1 1> <0 0 1> 0.001 211.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 53.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 158.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 158.9
Si (mp-149) <1 1 0> <0 0 1> 0.003 211.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.003 211.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 53.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.003 158.9
Ag (mp-124) <1 1 1> <0 0 1> 0.004 211.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.004 211.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.004 158.9
Ni (mp-23) <1 1 0> <1 0 1> 0.004 293.5
AlN (mp-661) <1 0 1> <1 0 0> 0.004 304.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.006 203.1
AlN (mp-661) <0 0 1> <0 0 1> 0.008 158.9
ZnO (mp-2133) <1 0 1> <1 0 1> 0.009 220.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.011 211.9
C (mp-66) <1 0 0> <0 0 1> 0.011 317.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.011 317.8
BN (mp-984) <1 0 0> <0 0 1> 0.011 211.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 211.9
Ag (mp-124) <1 1 0> <1 1 0> 0.012 263.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.012 158.9
CdS (mp-672) <1 0 1> <1 0 1> 0.012 293.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.015 317.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.015 211.9
BN (mp-984) <1 1 1> <1 0 0> 0.015 101.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.016 264.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.018 175.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.019 264.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.019 304.6
Si (mp-149) <1 1 1> <0 0 1> 0.020 53.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.021 53.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.022 304.6
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.022 211.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.022 158.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.024 158.9
BN (mp-984) <1 1 0> <1 0 0> 0.025 101.5
Ni (mp-23) <1 0 0> <1 0 0> 0.025 304.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.025 317.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.026 264.8
C (mp-48) <1 0 1> <1 0 1> 0.026 293.5
C (mp-66) <1 1 1> <0 0 1> 0.026 158.9
Si (mp-149) <1 0 0> <0 0 1> 0.027 264.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.029 158.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.031 152.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.033 211.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 3 0 0 0 0
3 3 0 0 0 0
0 0 39 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
974.8 -815.4 -0.4 0 0 0
-815.4 974.8 -0.4 0 0 0
-0.4 -0.4 25.5 0 0 0
0 0 0 988.1 0 0
0 0 0 0 988.1 0
0 0 0 0 0 3580.5
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
26.84
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Hf_pv I
Final Energy/Atom
-4.5129 eV
Corrected Energy
-36.1033 eV
-36.1033 eV = -36.1033 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23947

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)