material

GaCuTe2

ID:

mp-3839

DOI:

10.17188/1207514


Tags: High pressure experimental phase Copper(I) gallium telluride

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
-0.281 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
5.73 g/cm3

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

Decomposes To
Stable
Band Gap
0.203 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Au (mp-81) <1 0 0> <1 0 0> 0.000 295.9
Ni (mp-23) <1 1 0> <1 1 0> 0.003 104.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.004 295.9
C (mp-66) <1 0 0> <0 0 1> 0.007 333.5
Ag (mp-124) <1 0 0> <1 0 0> 0.014 295.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.015 295.9
AlN (mp-661) <0 0 1> <1 0 0> 0.026 295.9
Al (mp-134) <1 0 0> <1 0 0> 0.027 147.9
Al (mp-134) <1 1 0> <1 1 0> 0.031 209.2
Ge (mp-32) <1 0 0> <1 0 0> 0.048 295.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.048 295.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.049 147.9
GaN (mp-804) <1 0 0> <0 0 1> 0.053 185.3
Si (mp-149) <1 0 0> <1 0 0> 0.053 147.9
C (mp-48) <1 1 0> <0 0 1> 0.059 333.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.061 104.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.063 147.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.070 209.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.072 185.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.081 221.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.083 209.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.095 147.9
BN (mp-984) <0 0 1> <0 0 1> 0.097 259.4
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.097 248.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.100 295.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.101 209.2
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.112 209.2
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.118 185.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.122 259.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.125 104.6
Mg (mp-153) <1 0 0> <0 0 1> 0.129 185.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.142 74.1
SiC (mp-11714) <1 0 1> <0 0 1> 0.150 259.4
SiC (mp-11714) <1 0 0> <0 0 1> 0.153 185.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.154 185.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.167 333.5
Cu (mp-30) <1 0 0> <0 0 1> 0.180 333.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.185 222.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.209 333.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.210 104.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.211 333.5
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.215 185.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.220 259.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.227 333.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.230 37.1
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.231 148.2
Mg (mp-153) <1 1 1> <1 0 0> 0.238 147.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.240 74.1
C (mp-66) <1 1 1> <1 1 1> 0.270 111.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.270 111.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 38 37 0 0 0
38 69 37 0 0 0
37 37 67 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
23.5 -8.7 -8.1 0 0 0
-8.7 23.5 -8.1 0 0 0
-8.1 -8.1 23.6 0 0 0
0 0 0 30.6 0 0
0 0 0 0 30.6 0
0 0 0 0 0 30.3
Shear Modulus GV
26 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 0.00000 0.00931 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 0.00931 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00931
Piezoelectric Modulus ‖eijmax
0.00931 C/m2
Crystallographic Direction vmax
-0.66103
0.32591
-0.67588

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
15.01 0.00 0.00
0.00 15.01 0.00
0.00 0.00 15.03
Dielectric Tensor εij (total)
17.02 0.00 0.00
0.00 17.02 0.00
0.00 0.00 17.41
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.00
Polycrystalline dielectric constant εpoly
(total)
5.00
Refractive Index n
2.24
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.636 28.331 2.627 7.581
pack_evans_james -3.636 28.333 0.291 3.861
vinet -3.637 28.305 2.686 5.957
tait -3.637 28.308 0.294 6.032
birch_euler -3.637 28.323 0.330 0.893
pourier_tarantola -3.639 28.291 0.051 2.958
birch_lagrange -3.644 28.300 0.194 6.539
murnaghan -3.635 28.370 0.283 3.687
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2GeSe4 (mvc-16079) 0.0693 0.002 4
CoSi(CuS2)2 (mp-11769) 0.0931 0.074 4
MnAg2GeTe4 (mp-1025568) 0.0558 0.006 4
ZnCu2GeSe4 (mp-10824) 0.0697 0.002 4
ZnCu2GeTe4 (mp-12854) 0.0472 0.004 4
SiC (mp-570804) 0.1132 0.031 2
SiC (mp-570690) 0.1132 0.032 2
SiC (mp-570641) 0.1125 0.031 2
SiC (mp-624397) 0.1124 0.031 2
CuI (mp-32750) 0.1128 0.007 2
B2AsP (mp-1008528) 0.0298 0.068 3
ZnSiAs2 (mp-3595) 0.0198 0.000 3
BeSiP2 (mp-1009085) 0.0219 0.000 3
AlGaN2 (mp-1008556) 0.0321 0.016 3
InAgS2 (mp-19833) 0.0268 0.000 3
C (mp-611426) 0.1142 0.144 1
C (mp-569567) 0.1142 0.173 1
C (mp-616440) 0.1148 0.139 1
C (mp-569517) 0.1141 0.144 1
C (mp-611448) 0.1143 0.141 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: Cu_pv Ga_d Te
Final Energy/Atom
-3.6365 eV
Corrected Energy
-29.0922 eV
-29.0922 eV = -29.0922 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 627553
  • 627548
  • 627551
  • 600778
  • 627556
  • 28738
  • 603776
  • 67591
  • 74456
  • 656165
  • 627545
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) gallium telluride

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)