material

TlCu4S3

ID:

mp-8159

DOI:

10.17188/1307938


Tags: Thallium copper sulfide (1/4/3)

Material Details

Final Magnetic Moment
0.013 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
-0.459 eV

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

Energy Above Hull / Atom
0.001 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
6.49 g/cm3

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

Decomposes To
Cu7S4 + Tl(CuS)2 + Cu
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 32607 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.001 197.7
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.004 286.2
CdS (mp-672) <1 0 1> <1 0 0> 0.007 292.4
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.007 271.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.009 195.9
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.010 158.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.011 256.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.011 30.1
BN (mp-984) <0 0 1> <1 1 0> 0.012 103.4
GaP (mp-2490) <1 1 1> <1 0 1> 0.013 158.1
WS2 (mp-224) <1 0 1> <1 1 1> 0.013 323.1
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.014 271.2
Si (mp-149) <1 0 0> <0 0 1> 0.016 30.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.017 316.4
GaN (mp-804) <1 1 1> <1 1 1> 0.017 215.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.018 30.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.019 226.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.020 256.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.021 135.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.022 219.3
CdS (mp-672) <1 0 0> <1 1 0> 0.022 258.5
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.023 286.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.023 120.5
Te2W (mp-22693) <1 0 0> <1 0 0> 0.024 292.4
SiC (mp-11714) <1 0 0> <1 0 1> 0.025 158.1
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.025 150.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.027 241.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.027 30.1
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.028 276.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.031 197.7
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.031 271.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.031 241.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.034 51.7
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.035 155.1
BN (mp-984) <1 1 0> <1 0 1> 0.035 237.2
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.036 158.1
WS2 (mp-224) <1 1 0> <1 1 0> 0.042 155.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.043 182.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.044 195.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.046 255.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.051 271.2
PbSe (mp-2201) <1 1 0> <1 0 1> 0.053 276.8
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.054 286.2
Ag (mp-124) <1 1 1> <1 0 1> 0.054 118.6
Al (mp-134) <1 1 0> <0 0 1> 0.057 256.1
C (mp-48) <1 0 0> <1 1 0> 0.059 155.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.060 75.3
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.060 276.8
GaTe (mp-542812) <1 0 0> <1 1 0> 0.061 310.2
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.062 255.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 19 37 0 0 0
19 83 37 0 0 0
37 37 62 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
16.6 0.8 -10.4 0 0 0
0.8 16.6 -10.4 0 0 0
-10.4 -10.4 28.6 0 0 0
0 0 0 84.5 0 0
0 0 0 0 84.5 0
0 0 0 0 0 66.6
Shear Modulus GV
17 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbCu4S3 (mp-1025519) 0.0889 0.000 3
KCu4Se3 (mp-10092) 0.1680 0.014 3
CsCd4As3 (mp-1079080) 0.1200 0.000 3
KCu4S3 (mp-27677) 0.1284 0.000 3
RbZn4As3 (mp-975144) 0.2093 0.000 3
EuBi2BrO4 (mp-669431) 0.3113 0.000 4
TmBi2ClO4 (mp-546082) 0.3101 0.000 4
HoBi2ClO4 (mp-549127) 0.3139 0.000 4
LuBi2ClO4 (mp-550805) 0.3150 0.000 4
DyBi2ClO4 (mp-552008) 0.3166 0.000 4
YCu2Bi2(SeO2)2 (mp-550306) 0.5149 0.000 5
YFe2Bi2(SeO2)2 (mp-1022730) 0.5100 0.180 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
-4.1058 eV
Corrected Energy
-34.8365 eV
-34.8365 eV = -32.8462 eV (uncorrected energy) - 1.9904 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 628927
  • 32607
Submitted by
User remarks:
  • Thallium copper sulfide (1/4/3)

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)