material

TlCu3S2

ID:

mp-13829

DOI:

10.17188/1189769


Tags: Thallium dithiotricuprate(I)

Material Details

Final Magnetic Moment
0.001 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
-0.436 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
6.96 g/cm3

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

Decomposes To
Stable
Band Gap
0.407 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
Fe2O3 (mp-24972) <1 0 0> <1 0 -1> 0.003 213.3
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.003 223.4
BN (mp-984) <1 0 0> <1 0 -1> 0.005 213.3
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.006 222.4
Mg (mp-153) <0 0 1> <0 1 0> 0.008 113.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.011 223.4
YAlO3 (mp-3792) <1 1 1> <1 1 -1> 0.011 125.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.012 279.2
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.013 222.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.015 129.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.017 226.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.018 259.2
Si (mp-149) <1 1 1> <1 0 0> 0.018 259.2
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.019 296.5
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.022 113.9
WS2 (mp-224) <0 0 1> <0 1 0> 0.022 113.9
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.022 148.2
Si (mp-149) <1 0 0> <1 0 1> 0.025 148.2
Au (mp-81) <1 0 0> <1 0 0> 0.027 226.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.027 226.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.030 226.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.030 129.6
LaF3 (mp-905) <1 0 1> <0 0 1> 0.033 279.2
TiO2 (mp-390) <1 0 1> <1 0 -1> 0.036 160.0
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.038 162.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.040 279.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.042 356.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.043 259.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.044 356.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.045 162.0
Ag (mp-124) <1 0 0> <1 0 0> 0.045 226.8
GaN (mp-804) <0 0 1> <1 0 0> 0.046 259.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.047 167.5
Te2W (mp-22693) <0 0 1> <1 0 -1> 0.048 266.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.052 259.2
GaSe (mp-1943) <1 0 1> <0 0 1> 0.053 279.2
TiO2 (mp-390) <1 0 0> <1 0 1> 0.055 74.1
AlN (mp-661) <1 0 0> <0 0 1> 0.059 279.2
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.059 259.2
WS2 (mp-224) <1 0 1> <0 0 1> 0.061 279.2
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.065 222.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.066 259.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.067 356.4
C (mp-48) <0 0 1> <1 0 0> 0.071 291.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.076 129.6
GaP (mp-2490) <1 1 1> <1 0 0> 0.079 259.2
Te2W (mp-22693) <1 0 0> <1 0 1> 0.080 296.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.081 291.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.087 226.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.087 226.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 32 37 0 -11 0
32 81 25 0 3 0
37 25 51 0 -2 0
0 0 0 8 0 2
-11 3 -2 0 17 0
0 0 0 2 0 17
Compliance Tensor Sij (10-12Pa-1)
21.7 -5.3 -12.6 0 14 0
-5.3 16 -4.2 0 -7.1 0
-12.6 -4.2 30.6 0 -4 0
0 0 0 134.2 0 -12.9
14 -7.1 -4 0 69.4 0
0 0 0 -12.9 0 59
Shear Modulus GV
16 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
1.37
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KCu3S2 (mp-9868) 0.3445 0.001 3
CsAg3S2 (mp-561902) 0.3119 0.000 3
CsAg3Se2 (mp-16234) 0.4152 0.000 3
RbAg3Se2 (mp-10477) 0.5005 0.000 3
RbCu3S2 (mp-10985) 0.3107 0.001 3
KSr2Cd2Sb3 (mp-866639) 0.6809 0.000 4
Y3Co2 (mp-616512) 0.6653 0.009 2
Mg2Si3 (mp-1073224) 0.6666 0.220 2
MgSi2 (mp-1073371) 0.6863 0.227 2
MgSi2 (mp-1073405) 0.7006 0.208 2
Mg3Si4 (mp-1075198) 0.7120 0.291 2
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: S Cu_pv Tl_d
Final Energy/Atom
-4.0347 eV
Corrected Energy
-51.0708 eV
-51.0708 eV = -48.4170 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23290
Submitted by
User remarks:
  • Thallium dithiotricuprate(I)

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)