material

NbCuTe2

ID:

mp-31510

DOI:

10.17188/1205718


Tags: Copper(I) niobium ditelluride

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
-0.317 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.026 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
7.50 g/cm3

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

Decomposes To
Cu + NbCu3Te4 + Nb3Te4
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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
Al2O3 (mp-1143) <0 0 1> <1 0 -1> 0.002 160.1
WSe2 (mp-1821) <1 0 1> <1 0 -1> 0.010 256.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.013 253.3
MoSe2 (mp-1634) <1 0 0> <1 0 -1> 0.017 256.2
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.023 131.5
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.024 219.2
Cu (mp-30) <1 0 0> <1 0 1> 0.033 131.5
GaAs (mp-2534) <1 0 0> <1 0 1> 0.035 131.5
Mg (mp-153) <1 0 0> <0 1 1> 0.038 216.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.040 253.3
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.041 263.0
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.045 225.2
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.046 313.3
Al (mp-134) <1 0 0> <1 0 1> 0.047 131.5
MgO (mp-1265) <1 0 0> <1 0 1> 0.050 219.2
TiO2 (mp-390) <0 0 1> <1 0 1> 0.054 43.8
AlN (mp-661) <1 0 1> <0 1 0> 0.057 142.3
Al2O3 (mp-1143) <1 1 1> <1 0 -1> 0.061 224.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.065 253.3
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.067 306.9
Ge (mp-32) <1 0 0> <1 0 1> 0.070 131.5
BN (mp-984) <1 1 0> <1 0 0> 0.071 168.9
CdS (mp-672) <1 0 0> <0 1 0> 0.073 142.3
ZnO (mp-2133) <0 0 1> <1 0 -1> 0.074 224.2
Mg (mp-153) <1 1 1> <1 1 0> 0.079 330.9
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.084 131.5
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.090 275.8
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.091 140.7
LaF3 (mp-905) <1 0 1> <1 0 0> 0.092 140.7
GaN (mp-804) <1 0 0> <0 1 1> 0.094 216.6
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.096 309.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.096 275.8
Te2W (mp-22693) <1 1 0> <1 0 0> 0.097 112.6
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.104 219.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.105 112.6
PbS (mp-21276) <1 0 0> <1 0 1> 0.107 219.2
GaP (mp-2490) <1 1 0> <1 0 -1> 0.108 128.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.115 208.8
Ag (mp-124) <1 1 1> <0 0 1> 0.117 208.8
LiF (mp-1138) <1 0 0> <1 0 1> 0.120 131.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.121 52.2
Ni (mp-23) <1 1 0> <1 0 -1> 0.122 192.2
NaCl (mp-22862) <1 0 0> <1 0 1> 0.123 131.5
CaF2 (mp-2741) <1 1 0> <1 0 -1> 0.126 128.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.129 339.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.129 140.7
C (mp-48) <1 1 1> <1 0 0> 0.133 168.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.134 131.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.146 52.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.149 339.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 56 37 0 -2 0
56 98 42 0 -7 0
37 42 120 0 -15 0
0 0 0 33 0 -5
-2 -7 -15 0 37 0
0 0 0 -5 0 51
Compliance Tensor Sij (10-12Pa-1)
11 -5.6 -1.6 0 -1.1 0
-5.6 14.8 -3.3 0 1.2 0
-1.6 -3.3 10.4 0 3.5 0
0 0 0 30.8 0 3.2
-1.1 1.2 3.5 0 28.4 0
0 0 0 3.2 0 20
Shear Modulus GV
38 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Nb_pv Te
Final Energy/Atom
-5.4420 eV
Corrected Energy
-43.5358 eV
-43.5358 eV = -43.5358 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 414338

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)