material

InBr3

ID:

mp-570219

DOI:

10.17188/1275587


Tags: Indium 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
-0.853 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
4.18 g/cm3

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

Decomposes To
Stable
Band Gap
2.489 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
CdWO4 (mp-19387) <0 1 0> <0 1 0> -0.009 234.6
GaSe (mp-1943) <1 1 1> <0 1 0> -0.007 234.6
BaTiO3 (mp-5986) <1 0 0> <0 1 0> -0.006 234.6
SiC (mp-7631) <0 0 1> <0 1 0> -0.004 234.6
SiC (mp-11714) <0 0 1> <0 1 0> -0.003 234.6
GdScO3 (mp-5690) <0 1 1> <0 1 0> -0.000 328.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 249.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 249.5
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.001 281.5
BN (mp-984) <0 0 1> <0 1 0> 0.002 328.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.002 249.5
Mg (mp-153) <0 0 1> <0 0 1> 0.003 166.3
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.006 328.4
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.007 140.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.007 257.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.008 166.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.010 249.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.012 137.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.013 166.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.013 166.3
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.016 140.7
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.017 144.9
Ni (mp-23) <1 0 0> <0 1 0> 0.017 328.4
Cu (mp-30) <1 1 0> <1 0 0> 0.018 257.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.022 281.5
C (mp-66) <1 1 1> <0 1 0> 0.023 281.5
Al (mp-134) <1 1 0> <1 0 1> 0.024 137.1
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.025 328.4
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.027 293.5
AlN (mp-661) <0 0 1> <0 1 0> 0.029 234.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.029 249.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.031 166.3
ZrO2 (mp-2858) <1 0 1> <1 1 -1> 0.031 219.0
GaN (mp-804) <1 0 0> <1 1 -1> 0.032 219.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.035 166.3
BN (mp-984) <1 0 0> <0 1 0> 0.035 328.4
Te2W (mp-22693) <0 1 1> <0 1 0> 0.037 234.6
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.037 328.4
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.038 281.5
BN (mp-984) <1 0 1> <1 1 -1> 0.040 219.0
Ag (mp-124) <1 0 0> <1 1 0> 0.040 293.5
Al (mp-134) <1 0 0> <1 0 -1> 0.041 98.9
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.041 98.9
Cu (mp-30) <1 0 0> <1 0 -1> 0.043 197.9
CdS (mp-672) <1 1 0> <0 0 1> 0.043 249.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.043 166.3
Fe3O4 (mp-19306) <1 0 0> <1 0 -1> 0.046 296.8
CdS (mp-672) <1 0 1> <0 1 0> 0.049 328.4
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.050 328.4
CdS (mp-672) <1 0 0> <0 1 1> 0.052 286.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
5 0 2 0 -2 0
0 29 13 0 0 0
2 13 30 0 -1 0
0 0 0 8 0 0
-2 0 -1 0 -0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
64.2 14.3 -22.6 0 -456.1 0
14.3 41.6 -17.6 0 32.4 0
-22.6 -17.6 41.1 0 -26.6 0
0 0 0 122.3 0 -56.6
-456.1 32.4 -26.6 0 -1559.3 0
0 0 0 -56.6 0 2105.9
Shear Modulus GV
5 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
-0.48
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.20 0.23 0.01
0.23 3.86 -0.00
0.01 -0.00 3.93
Dielectric Tensor εij (total)
4.09 1.46 0.01
1.46 8.49 0.01
0.01 0.01 8.95
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.66
Polycrystalline dielectric constant εpoly
(total)
7.17
Refractive Index n
1.91
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: In_d Br
Final Energy/Atom
-2.7552 eV
Corrected Energy
-22.0415 eV
-22.0415 eV = -22.0415 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 65198

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)