material

Er(CuTe)3

ID:

mp-640885

DOI:

10.17188/1279988


Tags: Erbium tricopper(I) telluride

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
-0.529 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
7.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.383 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
TiO2 (mp-390) <1 0 1> <0 0 1> 0.005 158.8
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.016 206.9
Cu (mp-30) <1 0 0> <1 0 0> 0.029 195.2
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.030 206.9
Al (mp-134) <1 1 0> <0 1 1> 0.034 206.9
GaN (mp-804) <1 0 0> <0 1 0> 0.060 266.6
Te2W (mp-22693) <0 0 1> <0 1 0> 0.066 88.9
Ni (mp-23) <1 1 0> <0 1 1> 0.067 103.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.072 317.7
ZnO (mp-2133) <1 0 0> <1 1 0> 0.082 264.0
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.092 211.8
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.092 222.1
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.095 132.0
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.102 317.7
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.106 132.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.111 292.8
BN (mp-984) <1 0 1> <1 1 0> 0.118 264.0
BN (mp-984) <1 1 0> <0 0 1> 0.120 264.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.123 264.7
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.144 317.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.152 132.0
SiC (mp-11714) <1 1 0> <0 1 0> 0.162 266.6
BN (mp-984) <1 0 0> <1 0 0> 0.220 97.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.223 264.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.224 211.8
Ag (mp-124) <1 1 0> <0 0 1> 0.227 317.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.234 211.8
Si (mp-149) <1 1 0> <0 0 1> 0.235 211.8
AlN (mp-661) <1 0 0> <0 0 1> 0.252 264.7
Au (mp-81) <1 1 0> <0 0 1> 0.264 317.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.267 292.8
Si (mp-149) <1 0 0> <1 0 0> 0.279 292.8
Au (mp-81) <1 0 0> <1 1 0> 0.297 264.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.311 97.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.327 211.8
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.332 266.6
GaSe (mp-1943) <1 0 0> <0 0 1> 0.343 264.7
CdS (mp-672) <1 0 0> <0 1 0> 0.350 88.9
Al (mp-134) <1 0 0> <0 0 1> 0.359 317.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.375 211.8
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.392 111.0
Ni (mp-23) <1 1 1> <1 0 0> 0.412 292.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.412 264.0
Cu (mp-30) <1 1 0> <0 0 1> 0.419 317.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.424 158.8
BN (mp-984) <0 0 1> <0 0 1> 0.431 264.7
Mg (mp-153) <1 0 0> <0 0 1> 0.435 211.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.438 195.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.442 211.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.476 211.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
119 39 29 0 0 0
39 92 30 0 0 0
29 30 84 0 0 0
0 0 0 23 0 0
0 0 0 0 29 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
10.1 -3.5 -2.2 0 0 0
-3.5 13.4 -3.5 0 0 0
-2.2 -3.5 14 0 0 0
0 0 0 42.6 0 0
0 0 0 0 34.7 0
0 0 0 0 0 35.3
Shear Modulus GV
29 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00117 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00949 -0.05287 -0.02140 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.05782 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
13.54 0.00 0.00
0.00 11.31 0.00
0.00 0.00 14.03
Dielectric Tensor εij (total)
18.03 0.00 0.00
0.00 14.86 0.00
0.00 0.00 20.07
Polycrystalline dielectric constant εpoly
(electronic contribution)
12.96
Polycrystalline dielectric constant εpoly
(total)
17.65
Refractive Index n
3.60
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb3Pb4Au (mp-608081) 0.6518 0.076 3
Tm(CuTe)3 (mp-640889) 0.0566 0.000 3
B (mp-570602) 0.6621 0.224 1
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: Er_3 Cu_pv Te
Final Energy/Atom
-4.2857 eV
Corrected Energy
-125.0627 eV
Uncorrected energy = -119.9987 eV Composition-based energy adjustment (-0.422 eV/atom x 12.0 atoms) = -5.0640 eV Corrected energy = -125.0627 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 154741
Submitted by
User remarks:
  • Erbium tricopper(I) telluride

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)