material

FeCu2SnS4

ID:

mp-22648

DOI:

10.17188/1198851


Tags: Copper iron tin sulfide (2/1/1/4) Dicopper(I) iron(II) tin(IV) sulfide Stannite Dicopper(I) iron tetrathiostannate

Material Details

Final Magnetic Moment
3.927 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.665 eV

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

Energy Above Hull / Atom
0.043 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
4.46 g/cm3

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

Decomposes To
Cu2SnS3 + FeS
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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
Si (mp-149) <1 0 0> <0 0 1> 0.000 29.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.000 29.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.003 89.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.006 239.2
CdS (mp-672) <1 0 1> <0 0 1> 0.006 358.8
ZnO (mp-2133) <1 0 1> <1 0 1> 0.006 197.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.006 149.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.009 175.8
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.013 329.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.013 209.3
GaN (mp-804) <1 0 0> <0 0 1> 0.023 269.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.027 269.1
WS2 (mp-224) <1 1 0> <1 0 0> 0.038 234.4
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.039 117.2
C (mp-48) <1 1 0> <1 1 0> 0.042 165.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.044 328.9
C (mp-48) <0 0 1> <0 0 1> 0.046 209.3
Cu (mp-30) <1 0 0> <1 0 0> 0.050 117.2
Cu (mp-30) <1 1 0> <1 1 0> 0.059 165.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.066 264.3
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.066 197.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.070 165.8
Ge (mp-32) <1 0 0> <0 0 1> 0.075 269.1
GaP (mp-2490) <1 1 1> <1 1 1> 0.078 264.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.084 328.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.090 29.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.091 165.8
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.093 197.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.096 165.8
TiO2 (mp-390) <1 1 0> <0 0 1> 0.097 209.3
BN (mp-984) <1 1 0> <1 1 0> 0.100 165.8
GaN (mp-804) <1 0 1> <0 0 1> 0.101 328.9
CdS (mp-672) <1 1 1> <1 0 1> 0.107 263.2
LaF3 (mp-905) <1 0 0> <1 1 1> 0.114 264.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.116 165.8
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.117 328.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.117 234.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.119 248.6
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.127 131.6
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.133 149.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.134 269.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.139 293.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.139 165.8
GaN (mp-804) <0 0 1> <0 0 1> 0.141 89.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.142 29.9
Mg (mp-153) <1 1 0> <1 0 0> 0.143 58.6
Al (mp-134) <1 0 0> <0 0 1> 0.149 149.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.150 149.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.155 89.7
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.155 197.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 58 57 0 0 0
58 89 57 -0 0 0
57 57 88 0 0 0
0 -0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
23.1 -9.7 -8.6 0 0 0
-9.7 23.1 -8.6 0 0 0
-8.6 -8.6 22.4 0 0 0
0 0 0 29.4 0 0
0 0 0 0 29.4 0
0 0 0 0 0 27.4
Shear Modulus GV
27 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
0.81
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: S Fe_pv Cu_pv Sn_d
Final Energy/Atom
-4.9805 eV
Corrected Energy
-42.4982 eV
-42.4982 eV = -39.8444 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26721
  • 171978
  • 627358

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)