material

Cu2SnSe4

ID:

mvc-13133

DOI:

10.17188/1318745


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
Non-magnetic
Formation Energy / Atom
-0.186 eV

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

Energy Above Hull / Atom
0.055 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
5.51 g/cm3

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

Decomposes To
Se + Cu2SnSe3
Band Gap
0.000 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
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 300.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 158.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 158.3
InP (mp-20351) <1 0 0> <0 0 1> 284.9
LiF (mp-1138) <1 0 0> <0 0 1> 284.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 284.9
PbS (mp-21276) <1 1 0> <1 0 1> 204.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 95.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 63.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 63.3
Cu (mp-30) <1 1 0> <1 0 1> 204.0
MgO (mp-1265) <1 1 0> <1 0 1> 204.0
Ga2O3 (mp-886) <1 0 0> <1 0 1> 272.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 284.9
C (mp-66) <1 0 0> <0 0 1> 63.3
ZnO (mp-2133) <1 1 0> <1 0 0> 60.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 189.9
C (mp-48) <1 1 1> <1 1 0> 170.2
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 300.9
Au (mp-81) <1 0 0> <0 0 1> 158.3
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 204.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 31.7
ZrO2 (mp-2858) <0 1 1> <1 1 1> 272.4
NaCl (mp-22862) <1 1 0> <1 0 1> 136.0
PbS (mp-21276) <1 0 0> <0 0 1> 284.9
GaTe (mp-542812) <1 0 0> <1 0 0> 180.5
Mg (mp-153) <1 0 0> <0 0 1> 253.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 284.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 300.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 300.9
CdS (mp-672) <1 0 0> <0 0 1> 316.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 63.3
WS2 (mp-224) <1 1 0> <0 0 1> 158.3
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 272.4
WS2 (mp-224) <1 1 1> <0 0 1> 158.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 316.6
SiC (mp-8062) <1 1 0> <1 0 0> 240.7
KTaO3 (mp-3614) <1 1 0> <1 0 1> 68.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 240.7
AlN (mp-661) <0 0 1> <0 0 1> 316.6
Ag (mp-124) <1 0 0> <0 0 1> 158.3
Mg (mp-153) <0 0 1> <0 0 1> 158.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 300.9
GaN (mp-804) <1 0 0> <0 0 1> 253.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 158.3
TeO2 (mp-2125) <0 1 0> <1 0 1> 68.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 158.3
WS2 (mp-224) <0 0 1> <0 0 1> 158.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 221.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 221.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 26 28 -0 0 0
26 37 28 -0 0 0
28 28 40 0 0 0
-0 -0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
68.3 -23.8 -31.7 0 0 0
-23.8 68.3 -31.7 0 0 0
-31.7 -31.7 70.1 0 0 0
0 0 0 89.4 0 0
0 0 0 0 89.4 0
0 0 0 0 0 63.5
Shear Modulus GV
10 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
1.15
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Sn_d Se
Final Energy/Atom
-3.9235 eV
Corrected Energy
-27.4643 eV
-27.4643 eV = -27.4643 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)