material

NbCu3S4

ID:

mp-5621

DOI:

10.17188/1272308


Tags: Tricopper(I) tetrathioniobate(V) Copper niobium sufide (3/1/4) Tricopper tetrathioniobate(V) Tricopper tetrathioniobate Tricopper(I) tetrathioniobate High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-0.931 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
4.04 g/cm3

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

Decomposes To
Stable
Band Gap
1.657 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
P43m [215]
Hall
P 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Cu (mp-30) <1 1 1> <1 1 1> 0.000 158.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 259.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 152.6
Au (mp-81) <1 1 1> <1 1 1> 0.002 211.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 152.6
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.003 52.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.003 43.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.004 30.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.004 61.0
Mg (mp-153) <1 1 1> <1 1 0> 0.005 302.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.007 211.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.008 172.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.009 211.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.010 152.6
C (mp-66) <1 1 0> <1 1 0> 0.011 345.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.014 52.9
C (mp-48) <1 0 0> <1 1 0> 0.014 172.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.014 43.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.014 158.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.016 30.5
Ag (mp-124) <1 1 1> <1 1 1> 0.017 211.5
BN (mp-984) <0 0 1> <1 1 1> 0.020 211.5
C (mp-48) <1 1 0> <1 1 0> 0.021 302.2
Ni (mp-23) <1 0 0> <1 0 0> 0.022 61.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.023 244.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.023 158.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.025 345.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.025 244.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.028 152.6
Mg (mp-153) <1 1 0> <1 1 0> 0.028 86.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.030 129.5
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.037 213.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.043 86.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.047 152.6
GaN (mp-804) <1 1 1> <1 1 0> 0.048 302.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.048 61.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.060 259.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.060 213.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.060 213.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.061 43.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.064 211.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.065 152.6
GaN (mp-804) <1 1 0> <1 1 0> 0.068 86.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.078 129.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.078 345.3
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.081 158.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.084 30.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.085 335.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.087 213.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.091 152.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 13 13 0 0 0
13 93 13 0 0 0
13 13 93 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
11.1 -1.3 -1.3 0 0 0
-1.3 11.1 -1.3 0 0 0
-1.3 -1.3 11.1 0 0 0
0 0 0 55.4 0 0
0 0 0 0 55.4 0
0 0 0 0 0 55.4
Shear Modulus GV
27 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.81
Poisson's Ratio
0.24

Piezoelectricity

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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.39 0.00 0.00
0.00 6.39 0.00
0.00 0.00 6.39
Dielectric Tensor εij (total)
6.72 0.00 0.00
0.00 6.72 0.00
0.00 0.00 6.72
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.13
Polycrystalline dielectric constant εpoly
(total)
2.13
Refractive Index n
1.46
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cu6GeWS8 (mp-557225) 0.7256 0.000 4
VCu3Se4 (mp-21855) 0.0358 0.000 3
TaCu3Se4 (mp-4081) 0.1882 0.000 3
TaCu3S4 (mp-10748) 0.0356 0.000 3
NbCu3Se4 (mp-4043) 0.2060 0.000 3
VCu3S4 (mp-3762) 0.2077 0.002 3
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: Nb_pv Cu_pv S
Final Energy/Atom
-5.4644 eV
Corrected Energy
-46.3693 eV
-46.3693 eV = -43.7155 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 628471
  • 170784
  • 183994
  • 628466
  • 628472
  • 108392
Submitted by
User remarks:
  • High pressure experimental phase
  • Tricopper(I) tetrathioniobate

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)