material

InBr

ID:

mp-22870

DOI:

10.17188/1199037


Tags: Indium monobromide Indium(I) bromide High pressure experimental phase

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
NM
Formation Energy / Atom
-0.675 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
4.74 g/cm3

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

Decomposes To
Stable
Band Gap
1.257 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

Electronic Structure

Topological data for ICSD ID 23126 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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]
TeO2 (mp-2125) <1 0 1> <0 1 1> 0.003 310.4
C (mp-66) <1 1 1> <0 1 1> 0.011 310.4
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.011 310.4
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.012 310.4
AlN (mp-661) <0 0 1> <1 1 0> 0.012 126.1
Si (mp-149) <1 1 1> <0 1 1> 0.012 310.4
SiC (mp-11714) <0 0 1> <0 1 1> 0.012 124.2
SiC (mp-7631) <0 0 1> <0 1 1> 0.013 124.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.013 310.4
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.014 281.3
Ag (mp-124) <1 0 0> <0 1 0> 0.015 86.5
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.015 21.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.016 252.2
PbSe (mp-2201) <1 0 0> <0 1 0> 0.019 194.7
Au (mp-81) <1 0 0> <0 1 0> 0.021 86.5
GaSb (mp-1156) <1 0 0> <0 1 0> 0.025 194.7
CdTe (mp-406) <1 1 0> <1 0 1> 0.027 249.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.028 315.2
GaSe (mp-1943) <0 0 1> <1 0 1> 0.028 249.0
InSb (mp-20012) <1 1 0> <1 0 1> 0.029 249.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.031 116.4
CdSe (mp-2691) <1 0 0> <0 1 0> 0.032 194.7
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.035 281.3
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.036 281.3
GaN (mp-804) <1 1 0> <0 1 0> 0.037 324.6
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.039 310.4
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.039 232.7
LaF3 (mp-905) <1 0 0> <0 1 0> 0.040 108.2
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.043 248.3
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.043 259.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.043 174.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.044 108.2
BN (mp-984) <0 0 1> <0 0 1> 0.046 174.5
C (mp-48) <1 0 1> <1 1 0> 0.050 315.2
GaP (mp-2490) <1 1 1> <0 1 1> 0.050 310.4
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.052 43.3
Cu (mp-30) <1 1 0> <0 1 0> 0.052 346.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.054 194.7
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.054 194.7
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.056 194.7
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.056 232.7
ZnO (mp-2133) <1 0 0> <1 0 1> 0.062 249.0
SiC (mp-8062) <1 0 0> <0 1 0> 0.063 194.7
Mg (mp-153) <0 0 1> <0 1 0> 0.065 194.7
Mg (mp-153) <1 0 1> <1 0 0> 0.065 296.1
TePb (mp-19717) <1 1 0> <1 0 1> 0.068 249.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.068 85.8
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.069 310.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.070 126.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.071 290.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 8 16 0 0 0
8 17 3 0 0 0
16 3 25 0 0 0
0 0 0 4 0 0
0 0 0 0 13 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
78 -28.4 -45.9 0 0 0
-28.4 71.2 8.3 0 0 0
-45.9 8.3 68.6 0 0 0
0 0 0 283.9 0 0
0 0 0 0 79.2 0
0 0 0 0 0 152.6
Shear Modulus GV
7 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
1.56
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.38 0.00 0.00
0.00 6.94 0.00
0.00 0.00 6.21
Dielectric Tensor εij (total)
75.15 0.00 0.00
0.00 25.58 0.00
0.00 0.00 44.59
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.84
Polycrystalline dielectric constant εpoly
(total)
48.44
Refractive Index n
2.62
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlSbSe2 (mp-567318) 0.6688 0.000 3
InI (mp-23202) 0.2280 0.000 2
InCl (mp-571555) 0.2393 0.002 2
ThRh (mp-12755) 0.4922 0.000 2
ThIr (mp-12774) 0.4983 0.000 2
InCl (mp-571636) 0.2437 0.002 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 In_d
Final Energy/Atom
-2.8658 eV
Corrected Energy
-11.4631 eV
-11.4631 eV = -11.4631 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55189
  • 62239
  • 55192
  • 55191
  • 55187
  • 55188
  • 55190
  • 23126
Submitted by
User remarks:
  • Indium(I) bromide
  • High pressure experimental phase

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)