material

BiI3

ID:

mp-22849

DOI:

10.17188/1199014

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

Tags: Bismuth iodide - HP Bismuth iodide Bismuth triiodide

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
Unknown
Formation Energy / Atom
-0.487 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
4.79 g/cm3

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

Decomposes To
Stable
Band Gap
2.534 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
R3 [148]
Hall
-R 3
Point Group
3
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> 0.000 212.6
BN (mp-984) <0 0 1> <0 0 1> 0.001 212.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 159.5
C (mp-48) <1 0 0> <0 0 1> 0.004 212.6
Cu (mp-30) <1 1 1> <0 0 1> 0.005 159.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.009 180.9
Au (mp-81) <1 1 1> <0 0 1> 0.009 212.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.011 53.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.012 180.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.013 212.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.014 180.9
AlN (mp-661) <0 0 1> <0 0 1> 0.014 159.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.017 180.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.020 159.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.022 53.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.022 159.5
Ag (mp-124) <1 1 1> <0 0 1> 0.025 212.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.027 159.5
Si (mp-149) <1 1 0> <0 0 1> 0.034 212.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.034 212.6
Si (mp-149) <1 0 0> <1 0 0> 0.035 180.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.037 180.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.041 212.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.051 212.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.059 188.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.073 319.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.074 319.0
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.084 180.9
BN (mp-984) <1 0 0> <0 0 1> 0.086 212.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.092 265.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.093 319.0
Si (mp-149) <1 1 1> <0 0 1> 0.096 53.2
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.097 212.6
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.097 180.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.099 53.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.103 212.6
C (mp-66) <1 0 0> <0 0 1> 0.107 319.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.110 265.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.111 159.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.112 265.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.114 265.8
C (mp-66) <1 1 1> <0 0 1> 0.119 159.5
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.119 319.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.124 212.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.129 159.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.139 212.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.141 159.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.148 159.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.151 265.8
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.153 212.6
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 5
Compliance Tensor Sij (10-12Pa-1)
83.3 -27.9 -12.3 12.5 24.6 0
-27.9 83.3 -12.3 -12.5 -24.6 0
-12.3 -12.3 519 0 0 0
12.5 -12.5 0 2634 0 -49.3
24.6 -24.6 0 0 2634 25
0 0 0 -49.3 25 222.5
Shear Modulus GV
3 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
13.69
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: I Bi
Final Energy/Atom
-2.5969 eV
Corrected Energy
-20.7750 eV
-20.7750 eV = -20.7750 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53634
  • 26083
  • 78791
  • 36182
  • 56570
  • 56573

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)