material

BI3

ID:

mp-23189

DOI:

10.17188/1199310

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

Tags: Boron triiodide Boron iodide

Material Details

Final Magnetic Moment
0.007 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
-0.064 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
3.10 g/cm3

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

Decomposes To
Stable
Band Gap
2.682 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/m [176]
Hall
-P 6c
Point Group
6/m
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]
C (mp-48) <0 0 1> <0 0 1> 0.000 47.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.000 327.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 142.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.000 327.0
AlN (mp-661) <1 0 1> <1 0 0> 0.000 196.2
Au (mp-81) <1 0 0> <1 0 0> 0.001 261.6
C (mp-66) <1 1 0> <1 0 0> 0.001 327.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.001 327.0
InAs (mp-20305) <1 1 0> <1 0 0> 0.001 327.0
Ni (mp-23) <1 1 0> <1 0 0> 0.001 261.6
GaN (mp-804) <1 1 1> <1 0 1> 0.002 242.4
Mg (mp-153) <1 1 1> <1 0 1> 0.002 242.4
CdSe (mp-2691) <1 1 0> <1 0 0> 0.002 327.0
Ag (mp-124) <1 0 0> <1 0 0> 0.002 261.6
GaN (mp-804) <0 0 1> <0 0 1> 0.003 142.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.003 196.2
Ni (mp-23) <1 0 0> <1 0 0> 0.003 261.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.003 332.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.003 261.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.004 327.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 142.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.005 142.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.005 130.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.005 226.5
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.006 261.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.006 332.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.006 113.3
Ni (mp-23) <1 1 1> <0 0 1> 0.006 189.8
AlN (mp-661) <0 0 1> <1 0 0> 0.008 261.6
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.008 80.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.008 196.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.008 261.6
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.009 242.4
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.009 196.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.009 196.2
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.009 327.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.009 196.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.010 332.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.010 332.2
Mg (mp-153) <0 0 1> <0 0 1> 0.010 142.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.010 189.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.011 237.3
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.011 327.0
SiC (mp-11714) <1 0 1> <1 1 0> 0.012 226.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.013 332.2
Mg (mp-153) <1 0 0> <0 0 1> 0.014 332.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.014 237.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.014 196.2
AlN (mp-661) <1 1 0> <0 0 1> 0.015 332.2
Cu (mp-30) <1 1 0> <1 0 0> 0.015 327.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
5 2 1 -0 0 0
2 5 1 -0 0 0
1 1 1 -0 0 0
0 0 -0 0 0 0
0 0 0 0 0 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
283.2 -100.1 -183.5 0 0 0
-100.1 283.2 -183.5 0 0 0
-183.5 -183.5 1663.1 0 0 0
0 0 0 6859.9 0 0
0 0 0 0 6859.9 0
0 0 0 0 0 766.6
Shear Modulus GV
1 GPa
Bulk Modulus KV
2 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
10.35
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.08 -0.00 -0.00
0.00 3.08 0.00
0.00 -0.00 2.16
Dielectric Tensor εij (total)
3.33 -0.00 -0.00
0.00 3.33 0.00
0.00 -0.00 2.16
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.77
Polycrystalline dielectric constant εpoly
(total)
2.94
Refractive Index n
1.66
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: B I
Final Energy/Atom
-2.8728 eV
Corrected Energy
-22.9827 eV
-22.9827 eV = -22.9827 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
3.21 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
3.41 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
4.71 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
4.91 eV
derivative discontinuity
functional
GLLB-SC
1.50 eV

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ICSD IDs
  • 28328
  • 173375
  • 411463

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)