material

InBr

ID:

mp-22870

DOI:

10.17188/1199037


Tags: Indium monobromide Indium(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
-0.690 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
1.258 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]
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 -28.3 -45.9 0 0 0
-28.3 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
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

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.64 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.88 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.40 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.64 eV
derivative discontinuity
functional
GLLB-SC
0.76 eV

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ICSD IDs
  • 23126
  • 55187
  • 55188
  • 55189
  • 55190
  • 55191
  • 55192
  • 62239

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)