material

ZnCu2SnSe4
ID:

mp-1078918
Tags: Dicopper zinc tin tetraselenide

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
-0.629 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
5.45 g/cm3

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

Decomposes To
Cu5Sn2Se7 + ZnSe + SnSe
Band Gap
0.236 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

Electronic Structure

Topological data for ICSD ID 189278 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No 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%)

Elasticity

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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr3CdTe4 (mp-984629) 0.0870 0.247 3
Ga4BiAs3 (mp-1079228) 0.0916 0.060 3
Zn3CdSe4 (mp-1079034) 0.0875 0.013 3
Zn3CdS4 (mp-981379) 0.0892 0.016 3
Cu3SbS4 (mp-5702) 0.0540 0.000 3
MnCu2SnSe4 (mp-22400) 0.0833 0.000 4
ZnCu2SnSe4 (mvc-16089) 0.0722 0.009 4
ZnCu2SnS4 (mp-1025500) 0.0577 0.003 4
ZnCu2SnS4 (mp-1079541) 0.0314 0.000 4
MnCu2SiTe4 (mp-1025540) 0.0676 0.023 4
BeP2 (mp-27148) 0.1490 0.000 2
CuI (mp-673245) 0.1371 0.008 2
BC7 (mp-1095030) 0.1849 0.280 2
BC5 (mp-1095514) 0.0725 0.302 2
SiGe (mp-1096549) 0.1693 0.053 2
Sn (mp-949028) 0.1328 0.030 1
C (mp-611448) 0.1930 0.143 1
Si (mp-971662) 0.1333 0.064 1
C (mp-569517) 0.1929 0.145 1
C (mp-569567) 0.1926 0.144 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/pip.2601
Cu-poor Cu(In,Ga)Se2 (Cu/(Ga+In)<1) absorbers were grown with the well-documented three-stage process [28, 29], in order to test the TCO on commercially relevant material. The composition of the absor [...]
10.1016/j.matchemphys.2010.08.020
Commercially available elemental Cu (325 mesh), Zn (200 mesh), Sn (230 mesh) and Se (pellets, 4mm) powders with a purity of 99.9% were initially weighed out to the Cu2ZnSnSe4 stoichiometric ratios. T [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition ZnCu2SnSe4.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zn Cu_pv Sn_d Se
Final Energy/Atom
-3.8242 eV
Corrected Energy
-32.4814 eV
Uncorrected energy = -30.5934 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -32.4814 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 189278
Submitted by
User remarks:
  • Dicopper zinc tin tetraselenide

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)