material

GaCuCl4

ID:

mp-29362

DOI:

10.17188/1203711


Tags: Copper(I) tetrachlorogallate

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-1.302 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
2.87 g/cm3

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

Decomposes To
Stable
Band Gap
1.832 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
P42c [112]
Hall
P 4 2c
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 300103 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 30.4
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.000 129.0
Mg (mp-153) <0 0 1> <1 0 1> 0.000 193.5
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.001 193.5
WS2 (mp-224) <0 0 1> <1 0 1> 0.001 193.5
GaP (mp-2490) <1 1 0> <1 0 1> 0.001 129.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.001 30.4
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.001 284.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.002 152.1
ZnO (mp-2133) <1 0 1> <1 1 1> 0.002 257.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 273.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.002 152.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.003 60.9
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.004 193.5
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.005 129.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.005 152.1
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.006 129.0
BN (mp-984) <1 0 1> <1 0 1> 0.008 322.4
Ni (mp-23) <1 0 0> <0 0 1> 0.009 60.9
Au (mp-81) <1 1 1> <1 1 0> 0.009 241.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.009 243.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.010 152.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.010 243.4
C (mp-48) <1 0 0> <1 1 1> 0.011 171.9
Ni (mp-23) <1 1 0> <1 0 1> 0.011 193.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.012 213.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.012 213.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.013 152.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.014 86.0
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.015 193.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.016 152.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.016 60.9
Ag (mp-124) <1 1 1> <1 1 0> 0.016 241.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.017 91.3
Ag (mp-124) <1 1 0> <1 0 1> 0.017 193.5
C (mp-48) <1 1 0> <0 0 1> 0.019 304.3
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.019 64.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.021 152.1
Si (mp-149) <1 0 0> <0 0 1> 0.021 30.4
LaF3 (mp-905) <1 0 1> <1 0 0> 0.021 284.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.022 30.4
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.022 241.2
CdS (mp-672) <1 0 1> <0 0 1> 0.023 365.1
GaTe (mp-542812) <1 0 0> <1 0 0> 0.025 227.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.025 30.4
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.026 284.3
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.026 284.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.027 152.1
Si (mp-149) <1 1 0> <1 0 1> 0.028 129.0
CsI (mp-614603) <1 1 0> <1 0 1> 0.028 257.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 4 10 0 0 0
4 14 10 0 0 0
10 10 22 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
107 6 -49.5 0 0 0
6 107 -49.5 0 0 0
-49.5 -49.5 87.9 0 0 0
0 0 0 118 0 0
0 0 0 0 118 0
0 0 0 0 0 275.9
Shear Modulus GV
6 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
1.34
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.03387 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03387 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.04772
Piezoelectric Modulus ‖eijmax
0.04772 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.19 0.00 0.00
0.00 3.19 0.00
0.00 0.00 3.53
Dielectric Tensor εij (total)
4.84 0.00 0.00
0.00 4.84 0.00
0.00 0.00 6.69
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.31
Polycrystalline dielectric constant εpoly
(total)
5.46
Refractive Index n
1.82
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuPO4 (mp-673017) 0.6394 0.129 3
InPS4 (mp-20790) 0.5338 0.000 3
GaCuI4 (mp-29403) 0.1767 0.000 3
AlCuCl4 (mp-28020) 0.0822 0.000 3
BAsO4 (mp-3277) 0.6324 0.000 3
VS2 (mvc-13742) 0.2244 0.304 2
SbS2 (mvc-7049) 0.2448 0.232 2
CrS2 (mvc-7055) 0.2519 0.259 2
ZnCl2 (mp-22909) 0.2278 0.000 2
ZnCl2 (mp-22889) 0.2482 0.001 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: Ga_d Cu_pv Cl
Final Energy/Atom
-3.3258 eV
Corrected Energy
-39.9093 eV
-39.9093 eV = -39.9093 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 300103
Submitted by
User remarks:
  • Copper(I) tetrachlorogallate

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)