material

Al2CdS4

ID:

mp-5928

DOI:

10.17188/1277185


Tags: Cadmium dialuminium tetrasulfide Cadmium dialuminium 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
Unknown
Formation Energy / Atom
-1.351 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
3.00 g/cm3

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

Decomposes To
Stable
Band Gap
2.726 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
I4 [82]
Hall
I 4
Point Group
4
Crystal System
tetragonal

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]
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.000 286.2
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.004 132.0
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.004 132.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.006 95.4
C (mp-66) <1 0 0> <0 0 1> 0.006 63.6
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.008 132.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.009 63.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.015 159.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.015 245.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.016 31.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.016 286.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.017 173.5
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.019 159.0
InP (mp-20351) <1 0 0> <0 0 1> 0.021 286.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.021 63.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.027 63.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.027 57.8
SiC (mp-11714) <1 1 1> <1 1 0> 0.029 163.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.047 163.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.051 222.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.057 190.8
Au (mp-81) <1 1 0> <1 0 1> 0.062 198.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.067 159.0
CsI (mp-614603) <1 1 0> <1 0 1> 0.068 264.0
C (mp-66) <1 1 0> <1 0 1> 0.068 198.0
Au (mp-81) <1 0 0> <0 0 1> 0.070 159.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.070 289.2
Al (mp-134) <1 1 0> <1 0 0> 0.071 115.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.074 231.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.077 286.2
CdS (mp-672) <1 0 0> <0 0 1> 0.077 318.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.081 115.7
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.083 132.0
Al (mp-134) <1 1 1> <0 0 1> 0.084 222.6
Ag (mp-124) <1 1 0> <1 0 1> 0.085 198.0
GaSe (mp-1943) <0 0 1> <1 0 1> 0.087 264.0
Mg (mp-153) <1 0 0> <0 0 1> 0.088 254.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.089 286.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.093 286.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.104 31.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.118 231.3
GaN (mp-804) <1 0 0> <0 0 1> 0.118 254.4
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.119 173.5
Ag (mp-124) <1 0 0> <0 0 1> 0.124 159.0
Au (mp-81) <1 1 1> <1 1 0> 0.124 245.4
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.126 289.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.127 31.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.129 245.4
GaN (mp-804) <1 1 0> <1 0 0> 0.132 57.8
AlN (mp-661) <0 0 1> <0 0 1> 0.133 318.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 25 32 -0 0 2
25 57 32 -0 -0 -2
32 32 55 0 -0 0
-0 -0 0 32 0 -0
0 -0 -0 -0 32 -0
2 -2 -0 -0 -0 29
Compliance Tensor Sij (10-12Pa-1)
26.7 -4.7 -12.8 0 0 -2
-4.7 26.7 -12.8 0 0 2
-12.8 -12.8 33.2 0 0 0
0 0 0 31.7 0 0
0 0 0 0 31.7 0
-2 2 0 0 0 35.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
1.04
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.20448 -0.09423 0.00000
0.00000 0.00000 0.00000 0.09423 -0.20448 0.00000
-0.05853 0.05853 0.00000 0.00000 0.00000 -0.20633
Piezoelectric Modulus ‖eijmax
0.13207 C/m2
Crystallographic Direction vmax
1.00000
0.60000
0.80000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.04 -0.02 -0.04
-0.02 5.03 -0.05
-0.04 -0.05 4.97
Dielectric Tensor εij (total)
8.28 -0.05 -0.08
-0.05 8.26 -0.10
-0.08 -0.10 8.15
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.01
Polycrystalline dielectric constant εpoly
(total)
8.23
Refractive Index n
2.24
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Al S Cd
Final Energy/Atom
-4.5324 eV
Corrected Energy
-34.3804 eV
-34.3804 eV = -31.7265 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

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
3.33 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
3.35 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
4.79 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
4.80 eV
derivative discontinuity
functional
GLLB-SC
1.45 eV

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ICSD IDs
  • 67218
  • 25634
  • 83526

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)