material

IBr

ID:

mp-27639

DOI:

10.17188/1201836

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

Tags: High pressure experimental phase 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
Non-magnetic
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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BrCl (mp-1008492) 0.1128 0.001 2
BrCl (mp-1066781) 0.1795 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
520 eV
# of K-points
None
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
Submitted by
User remarks:
  • High pressure experimental phase
  • Iodine(I) bromide

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)