material

Na(CuS)4

ID:

mp-29069

DOI:

10.17188/1203139


Tags: Sodium tetrathiotetracuprate

Material Details

Final Magnetic Moment
0.002 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
-0.596 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
4.38 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 81306 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%)

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]
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 88.5
C (mp-66) <1 1 1> <0 0 1> 0.000 88.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 240.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 164.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 12.6
Mg (mp-153) <0 0 1> <0 0 1> 0.006 113.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.007 202.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.009 185.8
Ge (mp-32) <1 0 0> <0 0 1> 0.016 265.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.019 202.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.020 101.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.021 265.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.022 164.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.027 303.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.029 316.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.030 113.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.030 265.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.030 113.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.034 265.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.034 202.2
BN (mp-984) <0 0 1> <0 0 1> 0.044 37.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.046 240.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.047 139.0
C (mp-48) <1 0 1> <0 0 1> 0.048 240.1
GaSe (mp-1943) <1 0 1> <1 0 0> 0.051 139.3
C (mp-48) <1 1 0> <0 0 1> 0.052 265.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.053 185.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.065 37.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.066 88.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.066 37.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.069 37.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.069 189.6
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.070 139.3
BN (mp-984) <1 0 0> <0 0 1> 0.073 252.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.073 80.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.078 316.0
BN (mp-984) <1 1 0> <0 0 1> 0.082 101.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.087 325.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.089 160.9
BN (mp-984) <1 0 1> <0 0 1> 0.090 139.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.091 316.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.091 88.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.093 240.1
GaN (mp-804) <1 1 1> <0 0 1> 0.097 366.5
Ge (mp-32) <1 1 0> <0 0 1> 0.097 189.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.106 325.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.107 202.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.119 303.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.125 303.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.132 278.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
123 69 16 5 0 0
69 123 16 -5 0 0
16 16 97 0 0 0
5 -5 0 11 0 0
0 0 0 0 11 5
0 0 0 0 5 27
Compliance Tensor Sij (10-12Pa-1)
12.9 -7.5 -0.9 -9.4 0 0
-7.5 12.9 -0.9 9.4 0 0
-0.9 -0.9 10.6 0 0 0
-9.4 9.4 0 96.1 0 0
0 0 0 0 96.1 -18.8
0 0 0 0 -18.8 40.9
Shear Modulus GV
26 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
2.76
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
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: Na_pv Cu_pv S
Final Energy/Atom
-4.1795 eV
Corrected Energy
-39.6275 eV
Uncorrected energy = -37.6155 eV Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV Corrected energy = -39.6275 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 81306
Submitted by
User remarks:
  • Sodium tetrathiotetracuprate

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)