material

Ga2Te5

ID:

mp-2371

DOI:

10.17188/1199677


Tags: Gallium 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
-0.238 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
5.50 g/cm3

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

Decomposes To
Stable
Band Gap
0.957 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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal

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]
Si (mp-149) <1 0 0> <0 0 1> 0.000 269.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.000 269.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.010 67.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.012 67.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.017 269.3
SiC (mp-11714) <0 0 1> <1 0 1> 0.019 265.0
SiC (mp-7631) <0 0 1> <1 0 1> 0.019 265.0
SiC (mp-8062) <1 1 1> <1 0 1> 0.020 265.0
Ni (mp-23) <1 0 0> <1 0 0> 0.022 171.6
Mg (mp-153) <1 1 1> <0 0 1> 0.023 269.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.025 228.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.025 269.3
Ge (mp-32) <1 0 0> <0 0 1> 0.025 67.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.028 286.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.035 134.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.040 269.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.044 67.3
AlN (mp-661) <1 0 0> <1 0 0> 0.053 286.0
Ni (mp-23) <1 1 0> <1 0 0> 0.053 171.6
Ag (mp-124) <1 1 0> <1 1 0> 0.057 242.7
GaTe (mp-542812) <1 0 0> <1 0 1> 0.058 88.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.059 67.3
Ge (mp-32) <1 1 0> <1 0 0> 0.062 286.0
Cu (mp-30) <1 0 0> <1 0 1> 0.072 265.0
Au (mp-81) <1 1 0> <1 1 0> 0.072 242.7
Ag (mp-124) <1 0 0> <1 0 0> 0.073 171.6
Al (mp-134) <1 0 0> <1 0 1> 0.082 265.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.090 134.6
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.094 88.3
Au (mp-81) <1 0 0> <1 0 0> 0.095 171.6
GaAs (mp-2534) <1 1 0> <1 0 0> 0.103 286.0
Mg (mp-153) <1 0 0> <1 0 0> 0.110 286.0
GaN (mp-804) <1 1 1> <0 0 1> 0.114 269.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.127 269.3
Mg (mp-153) <1 0 1> <1 1 0> 0.130 242.7
AlN (mp-661) <1 1 0> <1 0 1> 0.146 265.0
C (mp-48) <1 1 1> <1 1 0> 0.153 242.7
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.157 242.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.158 202.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.166 242.7
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.179 88.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.184 269.3
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.187 210.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.188 286.0
CdS (mp-672) <1 1 1> <1 0 1> 0.199 265.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.200 67.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.202 286.0
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.202 265.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.218 134.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.220 269.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
54 8 8 0 0 0
8 33 -6 -3 0 0
8 -6 33 3 0 0
0 -3 3 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
20.4 -6.4 -6.4 0 0 0
-6.4 33.8 7.1 6.1 0 0
-6.4 7.1 33.8 -6.1 0 0
0 6.1 -6.1 85.7 0 0
0 0 0 0 83.6 0
0 0 0 0 0 83.6
Shear Modulus GV
14 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.14

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Ga_d Te
Final Energy/Atom
-3.3482 eV
Corrected Energy
-23.4373 eV
-23.4373 eV = -23.4373 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 32034
  • 1085

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)