material

NbCu3Se4

ID:

mp-4043

DOI:

10.17188/1207789


Tags: Tricopper(I) tetraselenoniobate(V) Copper niobium selenide (3/1/4) Tricopper(I) niobium selenide

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
NM
Formation Energy / Atom
-0.515 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
5.34 g/cm3

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

Decomposes To
Stable
Band Gap
1.521 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

Electronic Structure

Topological data for ICSD ID 73956 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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%)

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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 163.0
BN (mp-984) <0 0 1> <1 1 1> 0.000 169.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 130.4
Al (mp-134) <1 1 0> <1 1 0> 0.000 46.1
Al (mp-134) <1 0 0> <1 0 0> 0.000 32.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 260.9
Cu (mp-30) <1 0 0> <1 0 0> 0.002 65.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 46.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.004 163.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.004 32.6
AlN (mp-661) <1 0 1> <1 0 0> 0.011 195.7
Ni (mp-23) <1 1 0> <1 1 0> 0.012 138.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.012 56.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.013 46.1
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.013 225.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.014 32.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.018 293.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.018 184.5
C (mp-48) <1 0 1> <1 0 0> 0.019 260.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.019 322.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.020 225.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.020 184.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.021 225.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.024 225.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.027 322.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.030 225.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.033 225.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.033 184.5
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.036 56.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.037 169.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.037 46.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.037 169.4
AlN (mp-661) <1 0 0> <1 1 1> 0.037 282.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.040 32.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.041 225.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.042 184.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.046 358.7
AlN (mp-661) <0 0 1> <1 1 1> 0.048 225.9
Mg (mp-153) <1 0 1> <1 1 0> 0.051 322.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.051 225.9
Al (mp-134) <1 1 1> <1 0 0> 0.053 228.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.054 338.9
ZnO (mp-2133) <1 0 1> <1 1 1> 0.055 338.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.055 56.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.057 46.1
CdS (mp-672) <1 1 1> <1 0 0> 0.059 260.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.062 32.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.063 46.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.071 46.1
LiF (mp-1138) <1 1 1> <1 0 0> 0.072 228.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 12 12 0 0 0
12 75 12 0 0 0
12 12 75 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)
14 -2 -2 0 0 0
-2 14 -2 0 0 0
-2 -2 14 0 0 0
0 0 0 56.1 0 0
0 0 0 0 56.1 0
0 0 0 0 0 56.1
Shear Modulus GV
23 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.03306 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.03306 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.03306
Piezoelectric Modulus ‖eijmax
0.03306 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.36 0.00 0.00
0.00 7.36 0.00
0.00 0.00 7.36
Dielectric Tensor εij (total)
7.72 0.00 0.00
0.00 7.72 0.00
0.00 0.00 7.72
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.36
Polycrystalline dielectric constant εpoly
(total)
7.72
Refractive Index n
2.71
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VCu3Te4 (mp-991652) 0.0893 0.000 3
TaCu3Se4 (mp-4081) 0.0180 0.000 3
TaCu3S4 (mp-10748) 0.2679 0.000 3
NbCu3S4 (mp-5621) 0.1723 0.000 3
VCu3Se4 (mp-21855) 0.2268 0.000 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 Se
Final Energy/Atom
-5.0627 eV
Corrected Energy
-42.3900 eV
Uncorrected energy = -40.5020 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -42.3900 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 628485
  • 73956
  • 628478
  • 628479
Submitted by
User remarks:
  • Tricopper(I) tetraselenoniobate(V)

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)