material

BiI

ID:

mp-568388

DOI:

10.17188/1274402


Tags: Bismuth(I) iodide - beta

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
-0.303 eV

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

Energy Above Hull / Atom
0.021 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
6.10 g/cm3

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

Decomposes To
Bi + BiI3
Band Gap
0.828 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 243.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.002 243.9
Cu (mp-30) <1 1 0> <0 0 1> 0.004 276.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.004 207.0
AlN (mp-661) <1 0 1> <0 1 1> 0.005 179.3
TiO2 (mp-2657) <1 1 1> <1 0 -1> 0.005 144.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 243.9
AlN (mp-661) <1 1 0> <1 0 0> 0.005 243.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.007 276.0
Mg (mp-153) <1 1 1> <1 0 0> 0.008 243.9
CdS (mp-672) <1 0 1> <1 0 -1> 0.008 289.8
Cu (mp-30) <1 1 1> <1 0 -1> 0.009 289.8
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.009 207.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.010 341.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.012 276.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.014 341.4
SiC (mp-11714) <1 0 0> <1 1 1> 0.015 190.8
Au (mp-81) <1 1 1> <0 0 1> 0.015 276.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.016 341.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.018 276.0
CdSe (mp-2691) <1 1 0> <0 0 1> 0.018 276.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.021 195.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.021 138.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.022 276.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.022 165.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.023 276.0
SiC (mp-7631) <0 0 1> <0 1 0> 0.023 165.5
Ag (mp-124) <1 1 1> <0 0 1> 0.023 276.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.024 69.0
ZnO (mp-2133) <1 1 0> <0 1 1> 0.025 179.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.026 243.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.026 276.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.027 341.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.029 341.4
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.029 289.8
Ga2O3 (mp-886) <1 0 0> <1 1 -1> 0.032 180.6
TiO2 (mp-2657) <1 1 0> <1 0 -1> 0.032 289.8
Mg (mp-153) <0 0 1> <1 0 0> 0.035 243.9
GaN (mp-804) <1 0 0> <1 0 0> 0.036 341.4
Fe2O3 (mp-24972) <0 0 1> <1 0 -1> 0.037 289.8
Al (mp-134) <1 1 0> <1 0 0> 0.038 341.4
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.039 190.8
Te2W (mp-22693) <0 0 1> <1 0 -1> 0.040 217.4
Mg (mp-153) <1 1 0> <1 0 0> 0.041 341.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.041 243.9
GaN (mp-804) <1 1 1> <1 0 0> 0.041 243.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.042 138.0
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.043 285.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.044 243.9
Te2W (mp-22693) <0 1 1> <1 0 -1> 0.045 289.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 2 1 0 -1 0
2 31 0 0 -0 0
1 0 12 0 -1 0
0 0 0 1 0 -0
-1 -0 -1 0 1 0
0 0 0 -0 0 2
Compliance Tensor Sij (10-12Pa-1)
572.9 -40.7 -1.6 0 505.8 0
-40.7 35.1 -0.7 0 -26 0
-1.6 -0.7 85.5 0 56 0
0 0 0 873.4 0 206.4
505.8 -26 56 0 1643.3 0
0 0 0 206.4 0 695.2
Shear Modulus GV
4 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
12.45
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Bi I
Final Energy/Atom
-3.0043 eV
Corrected Energy
-24.0345 eV
-24.0345 eV = -24.0345 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1559

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)