material

CuTe

ID:

mp-20826

DOI:

10.17188/1196028


Tags: Copper telluride Vulcanite

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
-0.063 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
6.90 g/cm3

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

Decomposes To
Stable
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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.000 227.8
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.002 68.3
WS2 (mp-224) <1 0 0> <0 1 0> 0.002 45.6
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.005 68.3
SiC (mp-7631) <1 0 0> <1 1 1> 0.006 233.6
AlN (mp-661) <1 1 1> <0 1 0> 0.008 113.9
BN (mp-984) <1 0 0> <0 1 0> 0.010 136.7
C (mp-48) <1 1 0> <1 0 0> 0.012 230.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.013 293.8
CdS (mp-672) <0 0 1> <0 1 1> 0.013 183.3
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.014 230.5
Te2W (mp-22693) <1 1 0> <1 1 0> 0.016 110.2
TiO2 (mp-390) <1 1 0> <1 0 1> 0.016 157.8
LaF3 (mp-905) <1 1 1> <0 0 1> 0.016 103.3
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.017 45.6
CdTe (mp-406) <1 1 1> <1 0 0> 0.018 230.5
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.018 233.6
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.019 57.6
InSb (mp-20012) <1 1 1> <1 0 0> 0.020 230.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.023 110.2
GaAs (mp-2534) <1 1 1> <1 0 0> 0.024 57.6
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.025 68.3
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.026 227.8
Te2W (mp-22693) <0 1 0> <1 1 0> 0.026 110.2
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.026 205.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.027 183.3
GaSe (mp-1943) <0 0 1> <0 1 0> 0.028 205.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.030 335.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.030 64.6
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.030 221.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.030 259.3
Cu (mp-30) <1 1 0> <1 1 0> 0.030 36.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.031 146.9
Au (mp-81) <1 1 0> <1 1 0> 0.035 73.5
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.038 68.3
Ge (mp-32) <1 1 1> <1 0 0> 0.038 57.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.039 335.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.039 201.6
InP (mp-20351) <1 1 0> <1 1 0> 0.041 146.9
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.042 318.9
LaF3 (mp-905) <1 0 0> <0 1 0> 0.043 159.5
NaCl (mp-22862) <1 0 0> <0 1 1> 0.044 130.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.046 219.5
Au (mp-81) <1 0 0> <0 1 0> 0.046 227.8
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.046 63.1
Al (mp-134) <1 0 0> <0 0 1> 0.047 64.6
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.048 194.6
NaCl (mp-22862) <1 1 1> <1 0 0> 0.049 57.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.051 220.4
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.052 233.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 7 16 0 0 0
7 9 2 0 0 0
16 2 53 0 0 0
0 0 0 2 0 0
0 0 0 0 19 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
14.9 -9.3 -4.1 0 0 0
-9.3 114.3 -2.4 0 0 0
-4.1 -2.4 20.1 0 0 0
0 0 0 458 0 0
0 0 0 0 51.7 0
0 0 0 0 0 267.3
Shear Modulus GV
13 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
9.05
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Te
Final Energy/Atom
-3.6837 eV
Corrected Energy
-14.7348 eV
-14.7348 eV = -14.7348 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 660104
  • 43273
  • 44993
  • 93966
  • 42591

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)