material

Cd(InS2)2

ID:

mp-559200

DOI:

10.17188/1270719


Tags: Cadmium indium(III) sulfide (1/2/4) Cadmium indium sulfide (1/2/4) Cadmium diindium sulfide

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
-0.971 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
4.66 g/cm3

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

Decomposes To
Stable
Band Gap
1.463 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 108215 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 121.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.000 172.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.004 121.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.005 172.0
Mg (mp-153) <1 1 1> <1 0 0> 0.016 121.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.023 121.6
GaN (mp-804) <1 1 1> <1 0 0> 0.032 121.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.033 172.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.042 172.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.072 243.3
Mg (mp-153) <1 1 0> <1 1 0> 0.072 172.0
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.118 121.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.120 172.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.122 121.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.132 172.0
Si (mp-149) <1 0 0> <1 0 0> 0.136 121.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.144 121.6
Si (mp-149) <1 1 0> <1 1 0> 0.148 172.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.156 172.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.189 121.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.208 172.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.214 243.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.286 121.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.307 172.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.376 172.0
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.389 172.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.662 243.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.849 121.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 1.045 121.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
78 55 55 0 0 0
55 78 55 0 0 0
55 55 78 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
30.6 -12.6 -12.6 0 0 0
-12.6 30.6 -12.6 0 0 0
-12.6 -12.6 30.6 0 0 0
0 0 0 28.9 0 0
0 0 0 0 28.9 0
0 0 0 0 0 28.9
Shear Modulus GV
25 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
1.59
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.18 0.00 0.00
0.00 7.18 0.00
0.00 0.00 7.18
Dielectric Tensor εij (total)
14.10 0.00 0.00
0.00 14.10 0.00
0.00 0.00 14.10
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.18
Polycrystalline dielectric constant εpoly
(total)
14.10
Refractive Index n
2.68
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.871 23.961 3.681 7.033
pack_evans_james -3.871 23.962 0.408 3.680
vinet -3.872 23.943 3.757 5.650
tait -3.871 23.943 0.412 5.834
birch_euler -3.871 23.956 0.462 0.700
pourier_tarantola -3.873 23.934 0.072 2.750
birch_lagrange -3.879 23.947 0.268 6.341
murnaghan -3.870 23.990 0.397 3.528
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cd(InSe2)2 (mp-22587) 0.0137 0.040 3
VCr2O4 (mp-769865) 0.0043 0.097 3
Mg(RhO2)2 (mp-3319) 0.0133 0.009 3
Al2ZnS4 (mp-4842) 0.0036 0.000 3
Li2V3CrO8 (mp-853131) 0.0882 0.032 4
Li2TiFe3O8 (mp-850231) 0.0978 0.045 4
Li2NbV3O8 (mp-774016) 0.0999 0.006 4
Li2Fe3CuO8 (mp-772689) 0.0935 0.046 4
Li2V3CoO8 (mp-765546) 0.0864 0.223 4
Hf3N4 (mp-755988) 0.0861 0.016 2
Zr3N4 (mp-754381) 0.0879 0.035 2
In3S4 (mp-556597) 0.0118 0.042 2
Sn3N4 (mp-16031) 0.0340 0.000 2
Ge3N4 (mp-476) 0.0710 0.109 2
Li4Cr2Fe3Co3O16 (mp-775698) 0.3756 0.897 5
Li14Mn22Cr3Cu3O56 (mp-735790) 0.3482 0.014 5
Li4Mn3Cr3(CuO8)2 (mp-765456) 0.3462 0.069 5
Li4Cr3Cu3(SbO8)2 (mp-783908) 0.3714 0.035 5
Li4Cr3Fe3(SbO8)2 (mp-771925) 0.3697 6.495 5
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cd In_d S
Final Energy/Atom
-3.8714 eV
Corrected Energy
-59.5079 eV
-59.5079 eV = -54.2002 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 601181
  • 620029
  • 620025
  • 620027
  • 108215
Submitted by
User remarks:
  • Cadmium indium(III) sulfide (1/2/4)

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)