material

CdCu2SnSe4
ID:

mp-16565
DOI:

10.17188/1192034

Tags: Dicopper(I) cadmium tin(IV) selenide Cadmium dicopper tetraselenostannate

Material Details

Final Magnetic Moment
0.001 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
-0.369 eV

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

Energy Above Hull / Atom
0.005 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
5.52 g/cm3

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

Decomposes To
Cu5Sn2Se7 + CdSe + SnSe
Band Gap
0.173 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
I42m [121]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 95118 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.

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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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.004 279.8
GaN (mp-804) <1 0 1> <0 0 1> 0.004 209.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.005 314.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.008 274.4
Au (mp-81) <1 0 0> <0 0 1> 0.011 35.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.012 174.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.019 174.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.022 174.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.026 314.8
CdS (mp-672) <0 0 1> <0 0 1> 0.026 244.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.029 174.9
Al (mp-134) <1 0 0> <0 0 1> 0.035 279.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.039 244.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.041 137.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.041 137.2
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.045 206.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.045 174.9
Ag (mp-124) <1 0 0> <0 0 1> 0.046 35.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.053 314.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.058 314.8
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.064 231.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.066 291.0
Mg (mp-153) <1 0 1> <0 0 1> 0.071 209.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.074 279.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.074 174.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.078 279.8
Ag (mp-124) <1 1 0> <1 1 0> 0.080 97.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.085 174.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.095 314.8
InP (mp-20351) <1 0 0> <0 0 1> 0.096 35.0
C (mp-66) <1 0 0> <0 0 1> 0.100 314.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.102 69.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.109 349.7
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.112 77.0
Au (mp-81) <1 1 1> <0 0 1> 0.113 244.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.118 244.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.125 137.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.130 314.8
Au (mp-81) <1 1 0> <1 1 0> 0.133 97.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.135 349.7
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.137 154.0
Ni (mp-23) <1 0 0> <1 0 1> 0.143 231.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.152 174.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.157 139.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.160 314.8
GaSe (mp-1943) <1 1 0> <1 0 1> 0.160 231.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.162 314.8
KCl (mp-23193) <1 1 0> <1 0 1> 0.164 231.0
MgO (mp-1265) <1 1 0> <1 0 1> 0.165 77.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.173 174.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
70 45 43 0 0 0
45 70 43 0 0 0
43 43 67 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
28.8 -11.7 -11.1 0 0 0
-11.7 28.8 -11.1 0 0 0
-11.1 -11.1 29.3 0 0 0
0 0 0 35.4 0 0
0 0 0 0 35.4 0
0 0 0 0 0 33.5
Shear Modulus GV
22 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.90
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCdS2 (mp-971712) 0.1177 0.018 3
Ga2BiAs (mp-1018076) 0.1367 0.064 3
BeGeAs2 (mp-1009088) 0.1381 0.000 3
InCuSe2 (mp-22811) 0.1402 0.000 3
InCuTe2 (mp-22261) 0.1406 0.000 3
CdCu2SnTe4 (mp-1091413) 0.0924 0.011 4
Cu2SnHgS4 (mp-1025467) 0.0786 0.000 4
MnCu2SnTe4 (mp-1025532) 0.0808 0.000 4
CdCu2SnS4 (mp-1078292) 0.0567 0.000 4
Cu2SnHgSe4 (mp-16566) 0.0573 0.000 4
BeP2 (mp-27148) 0.2178 0.000 2
CuI (mp-673245) 0.2136 0.008 2
PdN (mp-1018018) 0.2285 0.863 2
BC5 (mp-1018649) 0.2255 0.271 2
BC5 (mp-1095514) 0.1791 0.295 2
Sn (mp-949028) 0.2139 0.030 1
Si (mp-971662) 0.2145 0.064 1
C (mp-569517) 0.3155 0.145 1
C (mp-611426) 0.3152 0.146 1
Ge (mp-1091415) 0.3160 0.014 1
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: Cd Cu_pv Sn_d Se
Final Energy/Atom
-3.7579 eV
Corrected Energy
-30.0633 eV
-30.0633 eV = -30.0633 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 619784
  • 95118
Submitted by
User remarks:
  • Cadmium dicopper tetraselenostannate

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)