material

IBr

ID:

mp-27639

DOI:

10.17188/1201836

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in volume during relaxation.

Tags: Iodine(I) bromide

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
-0.087 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
3.41 g/cm3

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

Decomposes To
Stable
Band Gap
1.402 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
AlN (mp-661) <1 1 1> <0 0 1> 0.000 228.1
CdS (mp-672) <1 0 1> <1 0 1> 0.000 261.6
BN (mp-984) <0 0 1> <0 1 0> 0.001 190.9
AlN (mp-661) <0 0 1> <0 0 1> 0.002 136.9
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.002 143.2
Mg (mp-153) <1 0 1> <1 0 1> 0.003 261.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.004 222.9
TiO2 (mp-390) <1 1 0> <0 1 1> 0.005 264.1
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.005 198.1
GaSb (mp-1156) <1 1 1> <1 1 0> 0.005 264.9
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.006 198.1
GaSb (mp-1156) <1 1 0> <1 0 0> 0.006 222.9
CdSe (mp-2691) <1 1 1> <1 1 0> 0.006 264.9
PbSe (mp-2201) <1 1 1> <1 1 0> 0.006 264.9
C (mp-66) <1 1 0> <0 0 1> 0.006 319.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.007 91.3
CdSe (mp-2691) <1 1 0> <1 0 0> 0.007 222.9
Cu (mp-30) <1 1 1> <1 0 0> 0.008 222.9
C (mp-48) <1 0 1> <0 1 1> 0.008 198.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.008 319.4
CdS (mp-672) <1 0 0> <0 0 1> 0.008 228.1
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.009 176.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.009 319.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.009 45.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.009 136.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.010 228.1
C (mp-48) <1 1 0> <1 0 1> 0.010 261.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.010 319.4
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.010 264.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.010 222.9
SiC (mp-11714) <0 0 1> <0 1 1> 0.010 66.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.011 319.4
SiC (mp-7631) <0 0 1> <0 1 1> 0.011 66.0
Si (mp-149) <1 0 0> <0 0 1> 0.011 91.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.011 91.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.011 319.4
C (mp-66) <1 1 1> <1 1 0> 0.012 88.3
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.012 132.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.013 319.4
LiF (mp-1138) <1 1 0> <0 1 1> 0.013 330.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.013 319.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.013 319.4
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.013 198.1
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.013 238.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.013 136.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.013 319.4
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.014 88.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.015 273.8
GdScO3 (mp-5690) <0 1 0> <0 1 1> 0.015 132.1
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.016 264.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 -0 1 0 -0 0
-0 17 5 0 -0 0
1 5 4 0 0 0
0 0 0 1 0 0
-0 -0 0 0 0 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
1403.3 184.5 -533.7 0 0 0
184.5 115.6 -176.9 0 0 0
-533.7 -176.9 568.9 0 0 0
0 0 0 687 0 0
0 0 0 0 2229.4 0
0 0 0 0 0 1809.4
Shear Modulus GV
2 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
10.80
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.59 0.49 -0.00
0.49 2.95 -0.00
0.00 0.00 8.11
Dielectric Tensor εij (total)
2.69 0.64 -0.00
0.64 3.15 -0.00
-0.00 -0.00 22.94
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.55
Polycrystalline dielectric constant εpoly
(total)
9.59
Refractive Index n
2.13
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Br I
Final Energy/Atom
-1.6606 eV
Corrected Energy
-6.6423 eV
-6.6423 eV = -6.6423 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 22120

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)