material

EuTe

ID:

mp-542583

DOI:

10.17188/1266584


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

Material Details

Final Magnetic Moment
7.012 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
-1.684 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
6.47 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
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]
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 348.2
Al (mp-134) <1 1 0> <1 1 0> 0.000 184.7
Au (mp-81) <1 0 0> <1 0 0> 0.000 87.1
C (mp-66) <1 0 0> <1 0 0> 0.002 217.6
C (mp-48) <0 0 1> <1 1 1> 0.002 226.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.002 348.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.003 348.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 217.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.009 184.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.015 123.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.016 217.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.017 43.5
Ag (mp-124) <1 0 0> <1 0 0> 0.017 87.1
NaCl (mp-22862) <1 1 1> <1 1 1> 0.025 226.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.026 184.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.030 217.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.032 246.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.033 246.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.036 75.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.038 174.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.038 75.4
CdTe (mp-406) <1 1 1> <1 1 1> 0.040 75.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.040 61.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.041 75.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.042 61.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.044 226.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.046 43.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.047 184.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.048 348.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.048 43.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.050 61.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.051 75.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.054 61.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.062 43.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.064 304.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.067 348.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.070 301.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.070 184.7
GaAs (mp-2534) <1 1 1> <1 1 1> 0.072 226.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.072 304.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.073 304.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.075 184.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.076 184.7
AlN (mp-661) <1 1 0> <1 1 0> 0.076 246.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.080 348.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.081 43.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.085 307.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.085 184.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.090 304.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.090 226.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 7 7 0 0 0
7 86 7 0 0 0
7 7 86 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
11.7 -0.8 -0.8 0 0 0
-0.8 11.7 -0.8 0 0 0
-0.8 -0.8 11.7 0 0 0
0 0 0 64.3 0 0
0 0 0 0 64.3 0
0 0 0 0 0 64.3
Shear Modulus GV
25 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
1.15
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Eu Te
Final Energy/Atom
-8.4106 eV
Corrected Energy
-16.8213 eV
-16.8213 eV = -16.8213 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33612
  • 631692
  • 631696
  • 52434
  • 602932
  • 57277

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)