Tags: Cadmium indium selenide (6.5/13/27) Cadmium indium selenide (6.5/13/27) - superstructure

Material Details

Final Magnetic Moment
3.089 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-0.524 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.049 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.

5.13 g/cm3

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

Decomposes To
Cd(InSe2)2 + Se
Band Gap
1.238 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
P21212 [18]
P 2 2ab
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • 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


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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.


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Li2Si4(NiO4)3 (mp-850495) 4 0.3363
Li2MnP2O7 (mp-540192) 4 0.3355
Li2CrP2O7 (mp-540481) 4 0.3370
LiFeSiO4 (mp-762632) 4 0.3134
Li3CuP2O7 (mp-781753) 4 0.3232
Al7Te10 (mp-14506) 2 0.2684
In2S3 (mp-673633) 2 0.2309
Ga2Te3 (mp-38970) 2 0.2133
Ga2S3 (mp-32616) 2 0.2531
Ga2Se3 (mp-1340) 2 0.2075
Al(CuSe2)3 (mvc-11839) 3 0.2096
Cd(Ga3Te5)2 (mp-36641) 3 0.1177
Ga2HgTe4 (mp-675792) 3 0.1355
Ga3Te3As (mp-675954) 3 0.2194
In3AsSe3 (mp-675930) 3 0.2481
CaBe3Co2(SiO4)3 (mvc-160) 5 0.4655
NaAl3Tl2(SiO4)3 (mp-677233) 5 0.4862
K6Al11Si13Ag5O48 (mp-686585) 5 0.4482
Na8Be3Si9(ClO12)2 (mp-40201) 5 0.4237
Li2PWO4F (mp-25728) 5 0.4753
C (mp-568028) 1 0.8177
C (mp-1008374) 1 0.6848
Si (mp-644693) 1 0.7998
C (mp-680372) 1 0.8292
C (mp-568410) 1 0.8258
ZnGaP2H4NO8 (mp-721013) 6 0.4724
Na8BeAl4Si7(ClO12)2 (mp-42583) 6 0.4907
Na2Li2Al3Si3ClO12 (mp-43030) 6 0.5203
Na8BeAl4Si7(BrO12)2 (mp-43188) 6 0.4930
Na4BeAlSi4ClO12 (mp-42508) 6 0.4802
H8AuC2S2N4ClO4 (mp-721059) 7 0.7970
H16AuC6S2N4ClO4 (mp-705526) 7 0.7725
KPH5C2SN3O4 (mp-722316) 7 0.8301
MnP2H36C12N6(ClO)2 (mp-743961) 7 0.7549
Li2CuP6H20C2(N3O11)2 (mp-721086) 7 0.8236
NaCa3UH16C3SO25F (mp-707264) 8 1.0207
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.1031
FeP2H24C8S4NClO4 (mp-744839) 8 1.1516
CoP2H24C8S4NClO4 (mp-746679) 8 1.0644
GaCoPH18C9NCl2O3 (mp-605176) 8 1.1353
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Cd In_d Se
Final Energy/Atom
-3.4393 eV
Corrected Energy
-639.7096 eV
-639.7096 eV = -639.7096 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 43035
  • 655355

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)