material

MnCu2SnS4

ID:

mp-19722

DOI:

10.17188/1194930


Tags: Unnamed_Chalcopyrite Dicopper(I) manganese tetrathiostannate Dicopper manganese tetrathiostannate

Material Details

Final Magnetic Moment
4.913 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
-0.740 eV

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

Energy Above Hull / Atom
0.000 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
4.32 g/cm3

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

Decomposes To
Stable
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 ↑ ↓

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.

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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 30.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.002 239.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.002 30.4
BN (mp-984) <1 1 1> <1 1 0> 0.011 169.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.019 151.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.019 212.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.019 212.6
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.025 201.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.026 151.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.028 60.8
Mg (mp-153) <1 1 0> <1 0 1> 0.031 201.2
Al (mp-134) <1 1 0> <1 1 0> 0.035 253.6
Si (mp-149) <1 1 0> <1 1 0> 0.035 84.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.035 84.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.044 253.6
LaF3 (mp-905) <1 0 0> <1 1 1> 0.046 269.5
Mg (mp-153) <0 0 1> <0 0 1> 0.047 212.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.049 84.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.049 151.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.053 212.6
BN (mp-984) <1 0 0> <1 1 0> 0.064 253.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.066 151.9
BN (mp-984) <1 1 0> <1 1 0> 0.067 169.1
Mg (mp-153) <1 0 1> <1 0 0> 0.070 298.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.071 151.9
Ni (mp-23) <1 0 0> <0 0 1> 0.077 60.8
Mg (mp-153) <1 1 1> <1 0 0> 0.077 59.8
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.077 269.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.080 243.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.082 91.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.083 212.6
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.083 151.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.084 243.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.088 169.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.093 253.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.095 201.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.097 151.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.104 212.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.106 151.9
GaN (mp-804) <1 0 0> <0 0 1> 0.106 273.4
Si (mp-149) <1 0 0> <0 0 1> 0.110 30.4
C (mp-48) <1 1 0> <1 1 0> 0.111 169.1
ZnO (mp-2133) <1 0 1> <1 0 1> 0.113 201.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.114 179.3
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.115 268.2
GaN (mp-804) <1 1 0> <1 0 1> 0.117 201.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.117 30.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.118 253.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.120 84.5
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.123 268.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
85 59 54 0 0 0
59 85 54 -0 0 0
54 54 85 0 0 0
0 -0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
26.1 -12.7 -8.5 0 0 0
-12.7 26.1 -8.5 0 0 0
-8.5 -8.5 22.7 0 0 0
0 0 0 31.5 0 0
0 0 0 0 31.5 0
0 0 0 0 0 27.8
Shear Modulus GV
26 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.23537 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.23537 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.18835
Piezoelectric Modulus ‖eijmax
0.12684 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2SnSe4 (mvc-16089) 0.0816 0.000 4
ZnCu2SnSe4 (mp-16564) 0.0815 0.000 4
MnCu2SnSe4 (mp-22400) 0.0659 0.000 4
MnSi(CuTe2)2 (mp-1025540) 0.0968 0.057 4
ZnCu2SnS4 (mp-1025500) 0.0447 0.000 4
MgO (mp-776911) 0.1348 0.091 2
ZnTe (mp-571195) 0.1625 0.003 2
CdTe (mp-685146) 0.1606 0.005 2
BeP2 (mp-27148) 0.1131 0.000 2
CuI (mp-673245) 0.0803 0.009 2
LiGaTe2 (mp-5048) 0.0942 0.000 3
Cu3AsSe4 (mp-675626) 0.0939 0.000 3
Cu2GeS3 (mp-15252) 0.0680 0.000 3
SiCu2Te3 (mp-675120) 0.0562 0.000 3
Cu2GeSe3 (mp-677105) 0.0636 0.003 3
C (mp-611426) 0.2010 0.145 1
Si (mp-971662) 0.1463 0.063 1
Sn (mp-949028) 0.1455 0.027 1
C (mp-569567) 0.2027 0.174 1
C (mp-569517) 0.2026 0.145 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
42
U Values
--
Pseudopotentials
VASP PAW: S Mn_pv Cu_pv Sn_d
Final Energy/Atom
-5.1434 eV
Corrected Energy
-43.8012 eV
-43.8012 eV = -41.1474 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56600
  • 42489
  • 628379
  • 415454
  • 56601

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)