material

YTe

ID:

mp-1708

DOI:

10.17188/1192320


Tags: Yttrium(II) telluride Yttrium telluride (1/1)

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
-1.307 eV

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

Energy Above Hull / Atom
0.013 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
6.10 g/cm3

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

Decomposes To
YTe
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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]
InAs (mp-20305) <1 1 1> <1 1 1> 0.001 66.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.001 54.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 38.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.003 66.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.004 54.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.004 264.4
Al (mp-134) <1 1 1> <1 1 1> 0.004 198.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.004 198.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.004 38.2
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.007 190.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.007 66.1
SiC (mp-7631) <1 0 1> <1 0 0> 0.008 190.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.008 152.6
C (mp-66) <1 1 1> <1 1 1> 0.012 66.1
CdS (mp-672) <0 0 1> <1 1 1> 0.012 198.3
C (mp-66) <1 1 0> <1 1 0> 0.013 54.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.013 305.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.014 343.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.017 54.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.020 161.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.021 38.2
AlN (mp-661) <0 0 1> <1 1 1> 0.021 264.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.025 198.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.027 198.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.029 161.9
C (mp-66) <1 0 0> <1 1 0> 0.035 269.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.035 66.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.036 152.6
GaN (mp-804) <1 1 0> <1 1 0> 0.041 323.8
Ni (mp-23) <1 0 0> <1 0 0> 0.045 305.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.052 66.1
Mg (mp-153) <0 0 1> <1 0 0> 0.059 305.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.059 305.3
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.064 190.8
GaN (mp-804) <1 0 1> <1 1 0> 0.066 269.8
GaN (mp-804) <1 1 1> <1 0 0> 0.068 152.6
Mg (mp-153) <1 1 1> <1 0 0> 0.070 152.6
CdSe (mp-2691) <1 1 1> <1 1 1> 0.076 66.1
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.080 264.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.081 54.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.083 267.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.093 114.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.093 267.1
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.096 152.6
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.098 198.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.098 267.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.099 38.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.102 305.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.103 161.9
GaSb (mp-1156) <1 1 1> <1 1 1> 0.105 66.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 16 16 0 0 0
16 148 16 0 0 0
16 16 148 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
6.9 -0.7 -0.7 0 0 0
-0.7 6.9 -0.7 0 0 0
-0.7 -0.7 6.9 0 0 0
0 0 0 147.7 0 0
0 0 0 0 147.7 0
0 0 0 0 0 147.7
Shear Modulus GV
30 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
9.35
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Y_sv Te
Final Energy/Atom
-6.1125 eV
Corrected Energy
-12.2250 eV
-12.2250 eV = -12.2250 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43633
  • 653180
  • 106153
  • 653173
  • 44975

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)