material

TaCu3Te4

ID:

mp-9295

DOI:

10.17188/1313116


Tags: Tantalum tricopper(I) tetratelluride Tricopper(I) tetratellurotantalate

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
-0.265 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
6.82 g/cm3

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

Decomposes To
Stable
Band Gap
1.580 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 80282 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]
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.003 215.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 143.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.008 62.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.008 50.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.008 35.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.011 62.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.011 62.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.011 322.7
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.012 152.1
MgO (mp-1265) <1 1 1> <1 0 0> 0.018 251.0
GaN (mp-804) <0 0 1> <1 1 1> 0.029 62.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.031 71.7
InP (mp-20351) <1 1 1> <1 1 1> 0.031 62.1
InP (mp-20351) <1 1 0> <1 1 0> 0.031 50.7
InP (mp-20351) <1 0 0> <1 0 0> 0.031 35.9
Mg (mp-153) <0 0 1> <1 1 1> 0.032 62.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.032 251.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.034 50.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.034 35.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.037 304.2
C (mp-48) <0 0 1> <1 0 0> 0.039 251.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.040 286.8
CdS (mp-672) <0 0 1> <1 1 1> 0.049 62.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.050 215.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.057 186.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.057 152.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.058 322.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.059 286.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.062 179.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.063 286.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.065 251.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.065 251.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.071 322.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.071 101.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.072 71.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.081 286.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.082 179.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.087 186.3
AlN (mp-661) <1 0 1> <1 1 0> 0.087 253.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.098 179.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.104 358.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.105 358.5
ZnO (mp-2133) <1 0 0> <1 1 1> 0.105 310.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.108 304.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.112 179.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.114 248.4
AlN (mp-661) <1 1 1> <1 1 0> 0.114 202.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.114 202.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.115 143.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.115 286.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
56 15 15 0 0 0
15 56 15 0 0 0
15 15 56 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
20.4 -4.4 -4.4 0 0 0
-4.4 20.4 -4.4 0 0 0
-4.4 -4.4 20.4 0 0 0
0 0 0 50.8 0 0
0 0 0 0 50.8 0
0 0 0 0 0 50.8
Shear Modulus GV
20 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.06476 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.06476 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.06476
Piezoelectric Modulus ‖eijmax
0.06476 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
9.13 0.00 0.00
0.00 9.13 0.00
0.00 0.00 9.13
Dielectric Tensor εij (total)
9.69 0.00 0.00
0.00 9.69 0.00
0.00 0.00 9.69
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.13
Polycrystalline dielectric constant εpoly
(total)
9.69
Refractive Index n
3.02
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCu3Te4 (mp-991676) 0.0281 0.000 3
FeCuSe2 (mp-1079566) 0.1869 0.245 3
VCu3Te4 (mp-991652) 0.1861 0.000 3
NbCu3Se4 (mp-4043) 0.2749 0.000 3
FeCuSe2 (mp-505244) 0.1810 0.245 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: Ta_pv Cu_pv Te
Final Energy/Atom
-4.8556 eV
Corrected Energy
-40.5327 eV
Uncorrected energy = -38.8447 eV Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV Corrected energy = -40.5327 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 80282
  • 629308
Submitted by
User remarks:
  • Tantalum tricopper(I) tetratelluride

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)