material

Te3As2

ID:

mp-484

DOI:

10.17188/1208434


Tags: Diarsenic telluride High pressure experimental phase Arsenic telluride Diarsenic tritelluride

Material Details

Final Magnetic Moment
-0.003 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
-0.015 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
5.74 g/cm3

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

Decomposes To
Stable
Band Gap
0.437 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaTe (mp-542812) <0 0 1> <1 0 0> 288.9
GaAs (mp-2534) <1 1 0> <1 0 -1> 140.6
GaAs (mp-2534) <1 0 0> <1 0 0> 165.1
Ge (mp-32) <1 1 0> <1 0 -1> 140.6
AlN (mp-661) <1 1 0> <0 0 1> 244.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 165.1
ZnSe (mp-1190) <1 1 0> <1 0 -1> 140.6
Ga2O3 (mp-886) <1 0 0> <0 1 1> 163.3
Ge (mp-32) <1 0 0> <1 0 0> 165.1
Si (mp-149) <1 1 0> <1 1 1> 169.8
CeO2 (mp-20194) <1 1 0> <1 1 1> 169.8
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 169.8
LiF (mp-1138) <1 1 0> <1 0 -1> 70.3
SiC (mp-7631) <0 0 1> <0 0 1> 305.2
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 281.1
SiC (mp-11714) <0 0 1> <0 0 1> 305.2
DyScO3 (mp-31120) <0 0 1> <1 0 -1> 281.1
GaP (mp-2490) <1 1 0> <1 1 1> 169.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 288.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 183.1
CdS (mp-672) <1 0 0> <1 0 0> 288.9
LiF (mp-1138) <1 0 0> <1 0 0> 82.5
C (mp-66) <1 0 0> <1 0 0> 206.3
BaF2 (mp-1029) <1 1 0> <1 1 1> 169.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 330.1
ZnSe (mp-1190) <1 1 1> <1 0 -1> 281.1
SiO2 (mp-6930) <1 1 1> <1 0 -1> 210.8
CaF2 (mp-2741) <1 1 0> <1 1 1> 169.8
ZrO2 (mp-2858) <0 1 0> <1 1 -1> 166.9
AlN (mp-661) <0 0 1> <1 1 1> 169.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 288.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 206.3
GaAs (mp-2534) <1 1 1> <1 0 -1> 281.1
Al (mp-134) <1 0 0> <1 0 0> 82.5
TbScO3 (mp-31119) <0 0 1> <1 0 -1> 281.1
Cu (mp-30) <1 0 0> <1 0 0> 206.3
Al (mp-134) <1 1 0> <1 0 -1> 70.3
TiO2 (mp-390) <1 1 1> <1 0 0> 165.1
BN (mp-984) <0 0 1> <1 0 0> 330.1
ZrO2 (mp-2858) <1 1 0> <1 0 -1> 281.1
C (mp-48) <0 0 1> <1 0 -1> 210.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 183.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 169.8
C (mp-48) <1 0 0> <1 0 0> 330.1
Ge (mp-32) <1 1 1> <1 0 -1> 281.1
NdGaO3 (mp-3196) <0 0 1> <1 0 -1> 281.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 165.1
CdWO4 (mp-19387) <1 1 1> <0 0 1> 305.2
KCl (mp-23193) <1 1 0> <1 1 1> 169.8
YVO4 (mp-19133) <1 1 1> <0 0 1> 244.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 6 4 0 -2 0
6 78 18 0 6 0
4 18 32 0 1 0
0 0 0 27 0 5
-2 6 1 0 6 0
0 0 0 5 0 5
Compliance Tensor Sij (10-12Pa-1)
66.6 -5.5 -4.9 0 23.8 0
-5.5 16.5 -8.1 0 -17.5 0
-4.9 -8.1 36 0 3.6 0
0 0 0 45.8 0 -48.2
23.8 -17.5 3.6 0 184.2 0
0 0 0 -48.2 0 249.3
Shear Modulus GV
14 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
5.16
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pr7FeI12 (mp-638650) 0.6001 0.001 3
CaPbI4 (mp-756451) 0.6175 0.001 3
Te7As5I (mp-541032) 0.6257 0.028 3
Sc7NCl12 (mp-29579) 0.5876 0.000 3
InSbS3 (mp-21365) 0.4592 0.000 3
SrLa6OsI12 (mp-567419) 0.7062 0.000 4
NaLa6OsI12 (mp-569905) 0.6532 0.000 4
FeBiSbS4 (mp-601716) 0.6597 0.173 4
V2H (mp-642659) 0.7091 0.003 2
CdCl2 (mp-695850) 0.6509 0.023 2
V2H (mp-642644) 0.7103 0.000 2
Mo2N (mp-27953) 0.6968 0.009 2
As2Se3 (mp-1078443) 0.2787 0.000 2
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: As Te
Final Energy/Atom
-3.7637 eV
Corrected Energy
-37.6374 eV
-37.6374 eV = -37.6374 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 196146
  • 30981
  • 54097
  • 18208
Submitted by
User remarks:
  • High pressure experimental phase
  • Diarsenic tritelluride

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)