material

Te

ID:

mp-19

DOI:

10.17188/1193780


Tags: Tellurium

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
0.000 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
6.05 g/cm3

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

Decomposes To
Stable
Band Gap
0.167 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
P3121 [152]
Hall
P 31 2"
Point Group
32
Crystal System
trigonal

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]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 229.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 70.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 229.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 229.2
Ge (mp-32) <1 1 1> <0 0 1> 0.003 229.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 52.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 229.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.004 70.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.004 229.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 70.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.010 158.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.011 52.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.011 158.7
BN (mp-984) <0 0 1> <0 0 1> 0.012 70.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.013 335.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.018 229.2
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.018 186.3
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.021 128.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.021 264.5
C (mp-48) <1 1 0> <1 1 1> 0.023 99.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.029 211.6
Al (mp-134) <1 1 1> <0 0 1> 0.029 335.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.029 188.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.032 107.6
InP (mp-20351) <1 0 0> <1 0 0> 0.034 107.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.035 211.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.036 123.4
Mg (mp-153) <1 0 1> <1 1 1> 0.040 149.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.041 211.6
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.041 128.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.042 229.2
AlN (mp-661) <0 0 1> <0 0 1> 0.045 158.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.046 93.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.047 211.6
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.052 225.1
Si (mp-149) <1 1 0> <0 0 1> 0.053 211.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.053 211.6
Au (mp-81) <1 0 0> <1 1 0> 0.057 139.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.058 123.4
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.058 128.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.061 282.1
CsI (mp-614603) <1 0 0> <1 1 0> 0.067 186.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.071 282.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.074 141.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.075 134.5
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.078 139.7
WS2 (mp-224) <1 0 1> <1 0 0> 0.078 322.7
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.083 322.7
C (mp-48) <1 0 1> <0 0 1> 0.084 158.7
KCl (mp-23193) <1 0 0> <1 1 1> 0.087 249.0
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(1010) 0.08, 0.01 0.67
(1121) 0.15, 0.01 0.23
(1011) 0.20, 0.01 0.03
(2132) 0.21, 0.01 0.00
(2112) 0.21, 0.01 0.05
(2130) 0.23, 0.01 0.00
(2241) 0.23, 0.01 0.00
(2131) 0.24, 0.01 0.00
(1012) 0.30, 0.02 0.00
(0001) 0.32, 0.02 0.01
(2021) 0.36, 0.02 0.00
(1120) 0.36, 0.02 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.11, 0.01

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 7 21 -11 -0 0
7 30 21 11 0 0
21 21 66 0 0 0
-11 11 0 29 0 0
-0 0 0 0 29 -11
0 0 0 0 -11 11
Compliance Tensor Sij (10-12Pa-1)
55.2 -12.2 -13.9 24.7 0 0
-12.2 55.2 -13.9 -24.7 0 0
-13.9 -13.9 24.3 0 0 0
24.7 -24.7 0 52.7 0 0
0 0 0 0 52.7 49.5
0 0 0 0 49.5 134.9
Shear Modulus GV
19 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
4.30
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
1.18551 -1.18551 0.00000 -0.25821 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.25821 -1.18551
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.18551 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Te
Final Energy/Atom
-3.1424 eV
Corrected Energy
-9.4272 eV
-9.4272 eV = -9.4272 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 96502
  • 40008
  • 40041
  • 40042
  • 23062
  • 23058
  • 23059
  • 23060
  • 23061
  • 76150
  • 23063
  • 23064
  • 23065
  • 161690
  • 23067
  • 65692
  • 23066

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)