material

GaCuI4

ID:

mp-29403

DOI:

10.17188/1203779


Tags: High pressure experimental phase Copper(I) tetraiodogallate

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
-0.413 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
4.39 g/cm3

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

Decomposes To
Stable
Band Gap
1.697 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 [82]
Hall
I 4
Point Group
4
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]
Al (mp-134) <1 0 0> <0 0 1> 0.000 211.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.000 211.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.000 211.7
Cu (mp-30) <1 0 0> <0 0 1> 0.001 169.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.004 338.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.007 223.7
Ni (mp-23) <1 0 0> <0 0 1> 0.007 211.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.008 223.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.008 211.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.010 338.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.010 338.8
Ni (mp-23) <1 1 1> <1 0 0> 0.011 149.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.011 338.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.012 74.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.012 84.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.013 338.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.013 223.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.014 211.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.016 223.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.016 42.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.017 211.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.018 169.4
Al (mp-134) <1 1 1> <1 0 0> 0.018 223.7
C (mp-66) <1 0 0> <0 0 1> 0.018 169.4
Ge (mp-32) <1 0 0> <0 0 1> 0.019 169.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.023 338.8
Ag (mp-124) <1 0 0> <0 0 1> 0.023 84.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.024 42.3
C (mp-66) <1 1 0> <0 0 1> 0.026 338.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.027 211.7
CdS (mp-672) <1 1 1> <0 0 1> 0.028 211.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.028 169.4
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.030 227.3
AlN (mp-661) <1 0 1> <1 1 0> 0.030 105.4
LaF3 (mp-905) <1 0 0> <0 0 1> 0.031 211.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.032 338.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.034 211.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.035 169.4
Au (mp-81) <1 0 0> <0 0 1> 0.036 84.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.037 338.8
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.038 257.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.040 223.7
Ni (mp-23) <1 1 0> <0 0 1> 0.043 338.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.044 338.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.046 254.1
TePb (mp-19717) <1 1 0> <0 0 1> 0.047 296.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.052 105.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.054 169.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.055 211.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.056 338.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 -2 5 -0 -0 -0
-2 9 5 0 0 0
5 5 14 0 0 -0
-0 0 0 7 -0 -0
-0 0 0 -0 7 0
-0 0 -0 -0 0 4
Compliance Tensor Sij (10-12Pa-1)
165.9 73.3 -85.2 0 0 10.9
73.3 165.9 -85.2 0 0 -10.9
-85.2 -85.2 131.7 0 0 0
0 0 0 142.4 0 0
0 0 0 0 142.4 0
10.9 -10.9 0 0 0 273.7
Shear Modulus GV
5 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
2.23
Poisson's Ratio
0.13

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 0.00000 -0.00660 0.00775 -0.00000
-0.00000 0.00000 -0.00000 -0.00775 -0.00660 -0.00000
0.00775 -0.00775 0.00000 -0.00000 0.00000 -0.00660
Piezoelectric Modulus ‖eijmax
0.01279 C/m2
Crystallographic Direction vmax
0.00000
-0.34544
-0.93844

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.60 0.00 0.00
0.00 4.60 -0.00
0.00 -0.00 4.86
Dielectric Tensor εij (total)
5.99 0.00 0.00
0.00 5.99 -0.00
0.00 -0.00 6.61
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.56
Polycrystalline dielectric constant εpoly
(total)
1.56
Refractive Index n
1.25
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoS2 (mvc-7052) 0.1712 0.644 2
ZnCl2 (mp-22909) 0.1042 0.000 2
SbS2 (mvc-7049) 0.1743 0.231 2
CrS2 (mvc-7055) 0.0935 0.177 2
VS2 (mvc-13742) 0.1176 0.263 2
InPS4 (mp-20790) 0.5072 0.000 3
AlTlSe2 (mp-867359) 0.6600 0.000 3
GaCuCl4 (mp-29362) 0.1774 0.000 3
AlCuCl4 (mp-28020) 0.1876 0.000 3
CuPO4 (mp-673017) 0.6571 0.120 3
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 I
Final Energy/Atom
-2.6151 eV
Corrected Energy
-15.6906 eV
-15.6906 eV = -15.6906 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 400817
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) tetraiodogallate

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)