material

TaCu3Se4

ID:

mp-4081

DOI:

10.17188/1207832


Tags: Tricopper(I) tantalum selenide Tricopper(I) tetraselenotantalate

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
Unknown
Formation Energy / Atom
-0.517 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
6.12 g/cm3

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

Decomposes To
Stable
Band Gap
1.598 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 ↑ ↓

  • 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]
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
BN (mp-984) <0 0 1> <1 1 1> 0.000 169.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 163.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 261.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 130.5
Cu (mp-30) <1 0 0> <1 0 0> 0.001 65.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.002 163.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 46.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.005 32.6
AlN (mp-661) <1 0 1> <1 0 0> 0.009 195.8
Ni (mp-23) <1 1 0> <1 1 0> 0.009 138.4
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.010 226.1
NaCl (mp-22862) <1 1 1> <1 1 1> 0.014 56.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.014 46.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.015 32.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.017 323.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.018 184.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.020 293.7
C (mp-48) <1 0 1> <1 0 0> 0.020 261.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.022 226.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.022 184.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.023 226.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.025 226.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.026 226.1
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.028 323.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.028 226.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.029 184.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.031 56.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.031 46.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.034 32.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.035 226.1
AlN (mp-661) <1 0 0> <1 1 1> 0.036 282.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.036 184.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.039 169.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.039 169.5
AlN (mp-661) <0 0 1> <1 1 1> 0.042 226.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.044 358.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.049 56.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.050 46.1
Mg (mp-153) <1 0 1> <1 1 0> 0.052 323.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.053 226.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.054 32.6
Al (mp-134) <1 1 1> <1 0 0> 0.054 228.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.054 339.1
ZnO (mp-2133) <1 0 1> <1 1 1> 0.055 339.1
CdS (mp-672) <1 1 1> <1 0 0> 0.056 261.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.060 46.1
LiF (mp-1138) <1 1 1> <1 0 0> 0.064 228.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.066 46.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
70 12 12 0 0 0
12 70 12 0 0 0
12 12 70 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)
15 -2.2 -2.2 0 0 0
-2.2 15 -2.2 0 0 0
-2.2 -2.2 15 0 0 0
0 0 0 56.2 0 0
0 0 0 0 56.2 0
0 0 0 0 0 56.2
Shear Modulus GV
22 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.06319 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.06319 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.06319
Piezoelectric Modulus ‖eijmax
0.03648 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.99 0.00 0.00
0.00 6.99 0.00
0.00 0.00 6.99
Dielectric Tensor εij (total)
7.32 0.00 0.00
0.00 7.32 0.00
0.00 0.00 7.32
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.99
Polycrystalline dielectric constant εpoly
(total)
7.32
Refractive Index n
2.64
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Se Ta_pv
Final Energy/Atom
-5.2807 eV
Corrected Energy
-42.2454 eV
-42.2454 eV = -42.2454 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 629100
  • 156981
  • 108406
  • 629103

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)