material

YbTe

ID:

mp-1779

DOI:

10.17188/1192693


Tags: Ytterbium telluride (1/1) Ytterbium(II) 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
Unknown
Formation Energy / Atom
-1.672 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
7.76 g/cm3

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

Decomposes To
Stable
Band Gap
1.469 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]
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 210.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 171.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 161.8
Ag (mp-124) <1 1 1> <1 1 1> 0.001 210.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.002 323.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.004 210.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.004 171.6
Au (mp-81) <1 1 1> <1 1 1> 0.006 210.2
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.007 280.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.009 80.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.015 70.1
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.017 228.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.021 323.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.026 171.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.027 280.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.028 228.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.030 323.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.031 161.8
Al (mp-134) <1 0 0> <1 0 0> 0.035 80.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.035 210.2
Te2W (mp-22693) <1 0 1> <1 0 0> 0.039 202.3
GaN (mp-804) <0 0 1> <1 1 1> 0.039 280.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.044 323.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.051 283.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.051 283.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.056 70.1
Cu (mp-30) <1 0 0> <1 0 0> 0.056 323.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.057 80.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.058 57.2
Ni (mp-23) <1 1 1> <1 1 1> 0.060 280.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.061 70.1
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.064 210.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.064 40.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.068 280.3
Ni (mp-23) <1 0 0> <1 0 0> 0.070 161.8
Mg (mp-153) <0 0 1> <1 0 0> 0.078 283.2
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.083 280.3
Mg (mp-153) <1 0 0> <1 0 0> 0.086 202.3
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.094 242.7
InP (mp-20351) <1 0 0> <1 0 0> 0.095 323.7
Si (mp-149) <1 1 1> <1 1 1> 0.095 210.2
Si (mp-149) <1 1 0> <1 1 0> 0.099 171.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.102 210.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.106 171.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.123 323.7
CdS (mp-672) <0 0 1> <1 1 0> 0.151 228.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.153 171.6
Cu (mp-30) <1 1 0> <1 1 1> 0.155 280.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.158 228.9
LaF3 (mp-905) <0 0 1> <1 1 0> 0.181 228.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 12 12 0 0 0
12 95 12 0 0 0
12 12 95 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
10.9 -1.2 -1.2 0 0 0
-1.2 10.9 -1.2 0 0 0
-1.2 -1.2 10.9 0 0 0
0 0 0 51.9 0 0
0 0 0 0 51.9 0
0 0 0 0 0 51.9
Shear Modulus GV
28 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Te Yb_2
Final Energy/Atom
-4.0074 eV
Corrected Energy
-8.0147 eV
-8.0147 eV = -8.0147 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653185
  • 653186
  • 653187
  • 656517
  • 33674
  • 106154
  • 52511

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)