material

Te

ID:

mp-567313

DOI:

10.17188/1273799


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
0.000 eV

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

Energy Above Hull / Atom
< 0.001 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
6.08 g/cm3

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

Decomposes To
Te
Band Gap
0.131 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
P3221 [154]
Hall
P 32 2"
Point Group
32
Crystal System
trigonal

X-Ray Diffraction

    Select radiation source:
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 157.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 52.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 157.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.003 227.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.004 227.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.004 227.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 122.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.005 52.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.005 227.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.007 227.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.009 209.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.012 69.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.013 227.3
C (mp-48) <1 1 0> <1 1 1> 0.015 99.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.016 107.5
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.018 128.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.027 93.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.029 139.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.030 188.1
Si (mp-149) <1 1 1> <0 0 1> 0.031 52.4
Ge (mp-32) <1 1 1> <0 0 1> 0.031 227.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.032 227.3
InP (mp-20351) <1 0 0> <1 0 0> 0.032 107.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.033 209.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.033 52.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.033 279.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.034 69.9
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.036 224.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.037 69.9
AlN (mp-661) <1 1 1> <0 0 1> 0.037 227.3
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.040 134.3
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.041 128.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.041 227.3
Au (mp-81) <1 1 1> <0 0 1> 0.046 122.4
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.051 186.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.052 279.7
BN (mp-984) <0 0 1> <0 0 1> 0.054 69.9
KCl (mp-23193) <1 0 0> <1 1 1> 0.057 248.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.058 209.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.063 232.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.067 209.8
Si (mp-149) <1 1 0> <0 0 1> 0.068 209.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.069 322.4
Mg (mp-153) <1 0 1> <1 1 1> 0.071 149.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.071 262.2
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.074 256.5
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.076 128.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.076 17.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.077 69.9
Cu (mp-30) <1 0 0> <0 0 1> 0.079 279.7
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.11 J/m2 (0.01 eV/Å2)
Weighted work function Φ
4.49 eV
Shape factor η
6.25
Surface energy anisotropy αγ
0.415
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(1010) 0.08, 0.01 4.48 0.68
(1121) 0.15, 0.01 4.49 0.21
(2131) 0.17, 0.01 4.43 0.00
(2021) 0.17, 0.01 4.53 0.00
(2112) 0.21, 0.01 4.50 0.10
(2132) 0.22, 0.01 4.57 0.00
(2130) 0.23, 0.01 4.50 0.00
(1011) 0.24, 0.01 4.69 0.00
(2241) 0.26, 0.02 4.58 0.00
(1012) 0.28, 0.02 4.78 0.00
(0001) 0.32, 0.02 5.32 0.01
(1120) 0.36, 0.02 4.75 0.00

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 12
Compliance Tensor Sij (10-12Pa-1)
54.2 -11.9 -13.7 24.3 0 0
-11.9 54.2 -13.7 -24.3 0 0
-13.7 -13.7 24 0 0 0
24.3 -24.3 0 52.3 0 0
0 0 0 0 52.3 48.6
0 0 0 0 48.6 132.1
Shear Modulus GV
19 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
4.21
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.73713 -0.73713 0.00000 0.00000 0.00000 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.73713
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.04246 C/m2
Crystallographic Direction vmax
-1.00000
-0.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
42.37 0.00 0.00
0.00 42.37 0.00
0.00 0.00 60.14
Dielectric Tensor εij (total)
59.49 0.00 0.00
0.00 59.49 0.00
0.00 0.00 75.45
Polycrystalline dielectric constant εpoly
(electronic contribution)
15.67
Polycrystalline dielectric constant εpoly
(total)
15.67
Refractive Index n
3.96
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuTe (mp-623012) 0.7229 0.109 2
P (mp-7245) 0.6899 0.089 1
Te (mp-19) 0.0214 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Te
Final Energy/Atom
-3.1423 eV
Corrected Energy
-9.4270 eV
-9.4270 eV = -9.4270 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653048
Submitted by
User remarks:
  • High pressure experimental phase
  • Tellurium

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)