material

ScTe

ID:

mp-10026

DOI:

10.17188/1185062


Tags: Scandium(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
-1.174 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
5.55 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 282.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.003 193.4
BN (mp-984) <0 0 1> <0 0 1> 0.003 104.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.003 282.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.003 282.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.004 223.1
AlN (mp-661) <0 0 1> <0 0 1> 0.004 59.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 178.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 282.6
GaN (mp-804) <1 0 1> <1 0 1> 0.005 323.8
Ag (mp-124) <1 0 0> <1 0 0> 0.009 86.3
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.014 207.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.014 238.0
YVO4 (mp-19133) <1 0 1> <1 1 1> 0.025 207.9
Ni (mp-23) <1 1 1> <0 0 1> 0.031 193.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.032 223.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.032 59.5
Cu (mp-30) <1 0 0> <1 1 1> 0.034 52.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.037 258.8
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.037 230.1
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.041 199.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.042 297.5
Au (mp-81) <1 0 0> <1 0 0> 0.044 86.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.047 312.4
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.050 129.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.055 223.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.060 223.1
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.062 259.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.067 312.4
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.069 226.7
LaF3 (mp-905) <1 0 0> <0 0 1> 0.077 267.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.087 312.4
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.087 356.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.092 223.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.097 104.1
Si (mp-149) <1 1 0> <0 0 1> 0.101 297.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.102 259.0
Cu (mp-30) <1 1 0> <0 0 1> 0.103 74.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.104 297.5
BN (mp-984) <1 1 1> <1 0 0> 0.113 201.3
C (mp-48) <0 0 1> <0 0 1> 0.118 133.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.120 193.4
CdS (mp-672) <1 0 1> <1 0 1> 0.123 32.4
CdS (mp-672) <1 1 1> <1 1 1> 0.127 52.0
GaN (mp-804) <1 1 0> <1 0 1> 0.128 259.0
CdS (mp-672) <1 1 0> <1 1 0> 0.128 49.8
CdS (mp-672) <1 0 0> <1 0 0> 0.128 28.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.129 312.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.130 119.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.134 297.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 34 58 0 0 0
34 88 58 0 0 0
58 58 106 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
17.9 -0.4 -9.6 0 0 0
-0.4 17.9 -9.6 0 0 0
-9.6 -9.6 20 0 0 0
0 0 0 17.1 0 0
0 0 0 0 17.1 0
0 0 0 0 0 36.6
Shear Modulus GV
38 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
1.51
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Te
Final Energy/Atom
-5.9101 eV
Corrected Energy
-23.6406 eV
-23.6406 eV = -23.6406 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43593

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)