material

Al2Te5

ID:

mp-9254

DOI:

10.17188/1313095

Warnings: [?]
  1. Large change in b lattice parameter during relaxation.

Tags: Aluminium telluride (2/5)

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
-0.327 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
4.46 g/cm3

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

Decomposes To
Stable
Band Gap
1.036 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 ↑ ↓

  • 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]
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.001 126.0
Ni (mp-23) <1 1 0> <0 1 0> 0.003 123.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 -1> 0.005 245.3
CdS (mp-672) <0 0 1> <1 0 -1> 0.006 245.3
GaSe (mp-1943) <0 0 1> <1 1 -1> 0.007 264.8
Ni (mp-23) <1 0 0> <1 0 0> 0.008 221.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.009 221.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.010 221.3
BN (mp-984) <1 1 1> <1 0 0> 0.010 309.8
InP (mp-20351) <1 0 0> <1 0 0> 0.011 177.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.014 189.0
InP (mp-20351) <1 1 0> <0 0 1> 0.014 252.0
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.015 309.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.015 221.3
Cu (mp-30) <1 1 0> <1 0 -1> 0.015 147.2
SiC (mp-8062) <1 1 0> <1 0 -1> 0.016 294.4
Au (mp-81) <1 1 0> <1 0 -1> 0.019 49.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.019 132.8
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.022 309.8
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.022 156.7
Te2W (mp-22693) <0 1 1> <1 0 0> 0.023 177.0
CdS (mp-672) <1 0 1> <1 0 0> 0.023 132.8
GdScO3 (mp-5690) <1 0 1> <1 0 -1> 0.027 343.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.027 189.0
BN (mp-984) <1 0 0> <0 0 1> 0.028 189.0
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.030 245.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.030 265.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.030 132.8
Te2W (mp-22693) <0 1 0> <0 0 1> 0.031 314.9
Au (mp-81) <1 0 0> <1 0 0> 0.031 88.5
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.031 97.2
DyScO3 (mp-31120) <0 1 1> <1 1 -1> 0.032 264.8
Ag (mp-124) <1 1 0> <1 0 -1> 0.036 49.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.038 221.3
CdS (mp-672) <1 0 0> <1 0 0> 0.039 88.5
TiO2 (mp-390) <1 1 0> <1 1 -1> 0.039 264.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.040 252.0
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.042 138.2
TbScO3 (mp-31119) <0 1 1> <1 1 -1> 0.044 264.8
BN (mp-984) <0 0 1> <1 0 0> 0.048 309.8
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.048 294.4
AlN (mp-661) <1 1 1> <1 0 0> 0.054 221.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.056 221.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.057 88.5
Ag (mp-124) <1 0 0> <1 0 0> 0.060 88.5
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.062 126.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.064 309.8
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.065 309.8
TiO2 (mp-390) <1 0 1> <1 0 -1> 0.065 245.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.068 252.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 3 4 0 3 0
3 52 5 0 3 0
4 5 5 0 2 0
0 0 0 8 0 6
3 3 2 0 4 0
0 0 0 6 0 7
Compliance Tensor Sij (10-12Pa-1)
359.7 6.7 -216.8 0 -151.5 0
6.7 21 -21.3 0 -6.9 0
-216.8 -21.3 421.6 0 -70.7 0
0 0 0 403.6 0 -346.8
-151.5 -6.9 -70.7 0 419.8 0
0 0 0 -346.8 0 444.3
Shear Modulus GV
7 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
16.12
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
13.46 0.20 1.55
0.20 5.59 -0.75
1.55 -0.75 7.97
Dielectric Tensor εij (total)
37.57 0.24 7.11
0.24 5.95 -0.93
7.11 -0.93 12.34
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.01
Polycrystalline dielectric constant εpoly
(total)
18.62
Refractive Index n
3.00
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Al Te
Final Energy/Atom
-3.6424 eV
Corrected Energy
-25.4965 eV
-25.4965 eV = -25.4965 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78941

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)