material

Tl(Cu3S2)2

ID:

mp-557929

DOI:

10.17188/1270083


Tags: High pressure experimental phase Thallium copper sulfide (1/6/4)

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
-0.417 eV

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

Energy Above Hull / Atom
0.018 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
6.38 g/cm3

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

Decomposes To
TlCu3S2 + Cu7S4 + Tl(CuS)2
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
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]
Ag (mp-124) <1 0 0> <0 0 1> 0.001 138.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.001 77.1
Ni (mp-23) <1 0 0> <0 0 1> 0.001 61.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.001 61.6
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.003 284.0
Au (mp-81) <1 0 0> <0 0 1> 0.004 138.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.005 77.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.006 77.1
GaN (mp-804) <0 0 1> <1 1 1> 0.008 134.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.009 215.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.010 30.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.013 77.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.016 138.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.017 77.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.018 133.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.019 215.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.022 77.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.023 61.6
BN (mp-984) <1 0 1> <0 0 1> 0.027 200.4
AlN (mp-661) <1 0 1> <0 0 1> 0.028 354.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.029 277.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.033 200.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.034 61.6
GaN (mp-804) <1 0 0> <0 0 1> 0.036 169.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.037 231.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.045 169.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.046 169.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.048 30.8
GaN (mp-804) <1 1 0> <0 0 1> 0.048 354.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.049 323.7
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.052 308.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.053 30.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.058 308.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.058 215.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.059 292.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.059 277.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.060 308.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.060 262.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.062 138.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.073 133.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.075 246.6
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.081 277.4
Mg (mp-153) <0 0 1> <0 0 1> 0.084 169.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.085 30.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.097 292.8
C (mp-48) <1 0 0> <0 0 1> 0.115 215.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.115 133.9
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.115 133.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.115 292.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.116 339.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
92 29 44 -0 0 0
29 92 44 0 0 0
44 44 66 -0 0 0
-0 0 -0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
16.2 0.2 -10.9 0 0 0
0.2 16.2 -10.9 0 0 0
-10.9 -10.9 29.6 0 0 0
0 0 0 109.2 0 0
0 0 0 0 109.2 0
0 0 0 0 0 79.1
Shear Modulus GV
15 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
1.13
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdBi2ClO4 (mp-545529) 0.6314 0.000 4
PrBi2ClO4 (mp-553082) 0.6372 0.000 4
GdBi2ClO4 (mp-549695) 0.6350 0.000 4
SmBi2ClO4 (mp-546152) 0.6327 0.000 4
EuBi2ClO4 (mp-550566) 0.6272 0.000 4
YZr5O12 (mp-676515) 0.6591 0.124 3
ZrBiO4 (mp-754588) 0.6477 0.079 3
Li5SiAs3 (mp-38407) 0.6538 0.030 3
Bi3BrO4 (mp-866311) 0.6542 0.000 3
KCu4S3 (mp-27677) 0.6593 0.000 3
YCu2Bi2(SeO2)2 (mp-550306) 0.6427 0.000 5
YFe2Bi2(SeO2)2 (mp-1022730) 0.6873 0.169 5
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: Tl_d Cu_pv S
Final Energy/Atom
-4.1276 eV
Corrected Energy
-48.0577 eV
-48.0577 eV = -45.4038 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108795
Submitted by
User remarks:
  • High pressure experimental phase
  • Thallium copper sulfide (1/6/4)

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)