material

Cd(InSe2)2

ID:

mp-22304

DOI:

10.17188/1197538


Tags: High pressure experimental phase Cadmium diindium selenide

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
FM
Formation Energy / Atom
-0.584 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
5.15 g/cm3

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

Decomposes To
Stable
Band Gap
1.330 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
We have not yet calculated a detailed bandstructure for this material

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
PbS (mp-21276) <1 0 0> <0 0 1> 0.004 35.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.007 179.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.008 251.2
WS2 (mp-224) <1 0 0> <1 0 1> 0.012 317.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.012 323.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.015 283.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.019 71.8
InP (mp-20351) <1 1 0> <1 1 0> 0.021 100.1
Ni (mp-23) <1 0 0> <0 0 1> 0.021 323.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.022 35.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.027 251.2
C (mp-66) <1 0 0> <0 0 1> 0.029 323.0
InP (mp-20351) <1 0 0> <0 0 1> 0.030 35.9
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.032 317.4
C (mp-48) <0 0 1> <0 0 1> 0.033 251.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.033 215.3
Cu (mp-30) <1 0 0> <0 0 1> 0.035 323.0
C (mp-66) <1 1 0> <1 1 0> 0.038 200.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.038 179.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.039 323.0
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.041 238.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.042 283.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.042 287.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.045 287.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.049 71.8
GaSe (mp-1943) <1 1 0> <1 0 1> 0.054 238.1
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.061 79.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.063 283.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.064 323.0
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.073 158.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.073 100.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.074 179.5
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.075 251.2
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.078 212.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.081 143.6
Ni (mp-23) <1 1 1> <1 1 1> 0.085 106.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.087 179.5
Cu (mp-30) <1 1 0> <1 1 0> 0.087 200.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.091 358.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.091 358.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.098 179.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.105 141.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.105 323.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.106 100.1
Au (mp-81) <1 1 0> <1 1 0> 0.106 100.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.107 238.1
Ag (mp-124) <1 1 1> <0 0 1> 0.107 179.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.108 358.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.116 323.0
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.117 158.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 17 19 0 0 0
17 32 19 0 0 -0
19 19 36 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 -0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
50.5 -16.8 -17.7 0 0 -0.8
-16.8 50.5 -17.7 0 0 0.8
-17.7 -17.7 46.1 0 0 0
0 0 0 50.8 0 0
0 0 0 0 50.8 0
-0.8 0.8 0 0 0 50
Shear Modulus GV
15 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
1.22
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
In2AgSe4 (mp-1025331) 0.0567 0.090 3
In2HgSe4 (mp-20731) 0.0489 0.000 3
Zn(GaTe2)2 (mp-15777) 0.1115 0.000 3
In2HgTe4 (mp-19765) 0.0859 0.000 3
Cd(InTe2)2 (mp-21374) 0.0468 0.000 3
CaZnSO (mp-7204) 0.4270 0.011 4
Li2Ga2GeS6 (mp-554782) 0.7423 0.036 4
ZnAgPS4 (mp-558807) 0.5729 0.000 4
CaFeSO (mp-1078415) 0.4642 0.195 4
ZnCu4(SnSe4)2 (mvc-14983) 0.6189 0.022 4
Ge3As4 (mp-569600) 0.4548 0.050 2
C3N4 (mp-571653) 0.4683 0.488 2
As4C3 (mp-568505) 0.1927 0.872 2
Si3As4 (mp-570744) 0.3619 0.072 2
GeP (mp-1095275) 0.5014 0.007 2
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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Se Cd In_d
Final Energy/Atom
-3.4869 eV
Corrected Energy
-24.4085 eV
-24.4085 eV = -24.4085 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151954
Submitted by
User remarks:
  • High pressure experimental phase
  • Cadmium diindium selenide

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)