material

NbI3

ID:

mp-570722

DOI:

10.17188/1275876

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

Tags: Niobium(III) iodide

Material Details

Final Magnetic Moment
2.727 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.456 eV

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

Energy Above Hull / Atom
0.047 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
4.34 g/cm3

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

Decomposes To
NbI4 + Nb3I8
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]
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 160.3
KCl (mp-23193) <1 1 1> <1 0 0> 0.000 213.2
AlN (mp-661) <0 0 1> <0 0 1> 0.000 160.3
C (mp-48) <1 1 1> <1 0 1> 0.001 301.9
C (mp-48) <1 0 0> <1 0 0> 0.001 213.2
Cu (mp-30) <1 1 1> <0 0 1> 0.002 160.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.003 160.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 53.4
LaF3 (mp-905) <1 0 1> <1 0 0> 0.004 213.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.005 53.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.008 226.4
GaN (mp-804) <1 0 1> <1 0 0> 0.009 319.7
C (mp-48) <0 0 1> <1 0 1> 0.010 226.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.010 160.3
Au (mp-81) <1 1 1> <1 0 0> 0.011 213.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.012 267.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.012 160.3
Si (mp-149) <1 0 0> <0 0 1> 0.012 267.2
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.013 226.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.013 319.7
Si (mp-149) <1 1 1> <0 0 1> 0.014 53.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.015 53.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.015 160.3
C (mp-66) <1 1 1> <0 0 1> 0.017 160.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.018 160.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.019 267.2
Cu (mp-30) <1 0 0> <1 0 1> 0.022 301.9
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.022 226.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.022 213.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.023 319.7
C (mp-66) <1 1 0> <1 0 1> 0.024 301.9
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.024 226.4
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.024 301.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.024 213.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.027 266.5
Al (mp-134) <1 1 0> <1 0 1> 0.028 226.4
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.029 301.9
Ag (mp-124) <1 1 1> <1 0 0> 0.029 213.2
Te2W (mp-22693) <1 0 0> <1 0 1> 0.030 301.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.030 266.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.033 226.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.035 213.2
C (mp-48) <1 0 1> <1 0 1> 0.036 301.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.038 53.4
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.041 213.2
C (mp-48) <1 1 0> <1 0 0> 0.043 266.5
Si (mp-149) <1 1 0> <1 0 0> 0.044 213.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.046 213.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.048 266.5
CdS (mp-672) <1 0 1> <1 0 1> 0.049 301.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 1 0 0 0
1 2 1 0 0 0
1 1 48 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)
672.2 -202.1 -6.2 0 0 0
-202.1 672.2 -6.2 0 0 0
-6.2 -6.2 21.1 0 0 0
0 0 0 1186.9 0 0
0 0 0 0 1186.9 0
0 0 0 0 0 1748.5
Shear Modulus GV
4 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
22.97
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Nb_pv I
Final Energy/Atom
-4.1245 eV
Corrected Energy
-32.9961 eV
-32.9961 eV = -32.9961 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109145

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)