material

In5S5Br

ID:

mp-510347

DOI:

10.17188/1262893


Tags: Pentaindium pentasulfide 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
-0.867 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
4.83 g/cm3

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

Decomposes To
InS + InBr + In2S3
Band Gap
1.110 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
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 1 0> <0 0 1> 0.004 295.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.006 295.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.006 295.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.006 295.9
Cu (mp-30) <1 1 1> <0 0 1> 0.007 295.9
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.008 144.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.009 221.9
C (mp-66) <1 0 0> <1 1 0> 0.012 152.4
GaN (mp-804) <1 0 0> <0 1 0> 0.012 303.0
Mg (mp-153) <1 0 1> <0 1 1> 0.016 284.0
SiC (mp-7631) <1 1 0> <0 1 0> 0.018 242.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.018 184.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.021 139.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.022 258.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.023 295.9
Ag (mp-124) <1 0 0> <0 0 1> 0.024 258.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.024 258.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.030 139.8
GaN (mp-804) <1 1 1> <0 0 1> 0.033 184.9
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.037 156.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.039 295.9
Au (mp-81) <1 0 0> <0 0 1> 0.041 258.9
SiC (mp-7631) <1 1 1> <0 1 0> 0.043 242.4
CdS (mp-672) <1 1 0> <0 1 0> 0.047 303.0
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.053 152.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.055 110.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.062 221.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.064 110.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.065 258.9
Al (mp-134) <1 1 0> <0 1 0> 0.075 181.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.076 221.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.077 221.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.081 258.9
Mg (mp-153) <1 0 0> <0 1 0> 0.081 303.0
CdS (mp-672) <0 0 1> <0 0 1> 0.083 295.9
GaN (mp-804) <0 0 1> <0 1 0> 0.084 303.0
NaCl (mp-22862) <1 1 1> <0 1 1> 0.087 284.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.092 258.9
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.094 181.8
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.096 284.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.097 152.4
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.098 71.0
CdTe (mp-406) <1 1 0> <0 0 1> 0.099 184.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.101 144.6
WS2 (mp-224) <0 0 1> <0 1 0> 0.102 303.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.103 303.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.106 184.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.106 184.9
AlN (mp-661) <1 1 0> <0 1 0> 0.107 242.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.107 147.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 23 18 0 0 0
23 37 22 0 0 0
18 22 68 0 0 0
0 0 0 22 0 0
0 0 0 0 15 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
22.5 -12.8 -1.9 0 0 0
-12.8 40.7 -9.7 0 0 0
-1.9 -9.7 18.3 0 0 0
0 0 0 44.9 0 0
0 0 0 0 66.2 0
0 0 0 0 0 79.1
Shear Modulus GV
17 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: In_d Br S
Final Energy/Atom
-3.8268 eV
Corrected Energy
-90.8244 eV
-90.8244 eV = -84.1898 eV (uncorrected energy) - 6.6346 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 414219

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)