material

BiI3

ID:

mp-22849

DOI:

10.17188/1199014


Tags: Bismuth iodide Bismuth iodide - HP Bismuth triiodide High pressure experimental phase

Material Details

Final Magnetic Moment
0.003 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-0.766 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
2.559 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

Electronic Structure

Topological data for ICSD ID 26083 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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 -12.2 12.5 -24.6 0
-27.9 83.3 -12.2 -12.5 24.6 0
-12.2 -12.2 519.2 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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.67 0.00 -0.00
-0.00 5.67 -0.00
-0.00 -0.00 3.63
Dielectric Tensor εij (total)
13.83 0.00 -0.00
-0.00 13.83 -0.00
-0.00 -0.00 4.06
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.99
Polycrystalline dielectric constant εpoly
(total)
10.57
Refractive Index n
2.23
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrFeCl6 (mp-28208) 0.2227 0.010 3
HfFeCl6 (mp-28220) 0.2631 0.006 3
BaUI6 (mp-574430) 0.5377 0.000 3
RbGeIO6 (mp-549697) 0.7114 0.000 4
SbI3 (mp-23281) 0.0654 0.000 2
YI3 (mp-571442) 0.0489 0.000 2
TiCl3 (mp-567330) 0.1310 0.028 2
TiCl3 (mp-567354) 0.1230 0.028 2
InBr3 (mp-570219) 0.1130 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Bi I
Final Energy/Atom
-2.5977 eV
Corrected Energy
-23.0552 eV
Uncorrected energy = -20.7812 eV Composition-based energy adjustment (-0.379 eV/atom x 6.0 atoms) = -2.2740 eV Corrected energy = -23.0552 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26083
  • 56573
  • 187305
  • 187605
  • 78791
  • 56570
  • 187606
  • 36182
  • 53634
Submitted by
User remarks:
  • Bismuth iodide

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)