material

BiI3

ID:

mp-569157

DOI:

10.17188/1274959

Warnings: [?]
  1. Volume change > 20.0%

Tags: Bismuth triiodide - HT

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
-0.486 eV

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

Energy Above Hull / Atom
0.001 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
4.66 g/cm3

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

Decomposes To
BiI3
Band Gap
2.485 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 212.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.002 248.0
C (mp-48) <1 0 0> <0 0 1> 0.002 212.3
BN (mp-984) <0 0 1> <0 0 1> 0.002 212.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.003 310.0
Cu (mp-30) <1 1 1> <0 0 1> 0.003 159.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.003 310.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.003 159.3
Ni (mp-23) <1 0 0> <1 0 0> 0.004 62.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 248.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.004 248.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 310.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.004 310.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.004 310.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.005 310.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.005 310.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.005 62.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.006 310.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.006 62.0
Au (mp-81) <1 1 1> <0 0 1> 0.006 212.3
CdS (mp-672) <0 0 1> <1 0 1> 0.006 244.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.007 310.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.007 62.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.008 53.1
Mg (mp-153) <1 0 0> <1 0 0> 0.008 248.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.008 62.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.009 310.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.010 62.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.011 310.0
GaN (mp-804) <1 0 0> <1 0 0> 0.012 248.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.013 244.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.015 212.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.015 248.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.016 62.0
Ag (mp-124) <1 0 0> <1 0 0> 0.016 310.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.016 159.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.016 248.0
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.017 310.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.017 53.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.018 159.3
AlN (mp-661) <0 0 1> <0 0 1> 0.019 159.3
Ag (mp-124) <1 1 1> <0 0 1> 0.020 212.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.021 310.0
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.025 239.6
Au (mp-81) <1 0 0> <1 0 0> 0.027 310.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.029 159.3
C (mp-48) <1 1 0> <1 0 1> 0.030 163.2
Si (mp-149) <1 1 0> <0 0 1> 0.032 212.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.032 212.3
WS2 (mp-224) <1 1 0> <1 0 0> 0.034 310.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 5 -0 0 -0 0
5 14 -0 0 0 0
-0 -0 2 0 0 0
0 0 0 0 0 0
-0 0 0 0 0 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
85.4 -30.8 2.5 0 132.2 0
-30.8 85.4 2.5 0 -132.2 0
2.5 2.5 467.8 0 0 0
0 0 0 21367.2 0 -264.5
132.2 -132.2 0 0 21367.2 0
0 0 0 -264.5 0 232.3
Shear Modulus GV
3 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
107.52
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
34
U Values
--
Pseudopotentials
VASP PAW: Bi I
Final Energy/Atom
-2.5963 eV
Corrected Energy
-20.7701 eV
-20.7701 eV = -20.7701 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20676

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)