material

Ga2Cu

ID:

mp-11359

DOI:

10.17188/1187760


Tags: Copper gallium (1/2)

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
-0.088 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
7.09 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.001 72.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.004 104.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.005 72.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.005 167.4
Ni (mp-23) <1 1 1> <1 0 1> 0.007 148.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.008 32.3
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.010 284.7
Te2W (mp-22693) <1 0 1> <0 0 1> 0.010 201.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.014 64.5
AlN (mp-661) <1 0 0> <1 1 1> 0.015 125.1
PbS (mp-21276) <1 1 1> <1 0 0> 0.016 251.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.020 16.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.024 16.1
Ni (mp-23) <1 1 0> <0 0 1> 0.035 120.9
TePb (mp-19717) <1 0 0> <1 0 1> 0.036 130.1
C (mp-66) <1 0 0> <0 0 1> 0.038 64.5
GaN (mp-804) <1 0 1> <1 1 0> 0.039 94.7
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.040 260.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.043 346.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.043 145.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.045 161.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.048 117.2
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.052 282.2
GaSe (mp-1943) <1 0 1> <1 1 1> 0.055 275.2
BN (mp-984) <1 1 1> <1 1 0> 0.056 236.8
Al (mp-134) <1 0 0> <0 0 1> 0.057 16.1
LaF3 (mp-905) <0 0 1> <1 1 1> 0.058 225.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.058 104.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.064 134.0
SiC (mp-7631) <1 0 0> <0 0 1> 0.071 233.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.075 165.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.076 165.8
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.076 204.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.077 184.2
Cu (mp-30) <1 0 0> <0 0 1> 0.080 64.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.080 32.3
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.080 284.2
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.086 258.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.089 40.3
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.092 250.0
BN (mp-984) <1 0 0> <0 0 1> 0.092 96.8
GaAs (mp-2534) <1 1 1> <1 1 0> 0.093 284.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.095 64.5
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.096 200.9
InP (mp-20351) <1 1 0> <1 0 0> 0.101 50.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.103 250.0
TiO2 (mp-390) <1 0 1> <1 1 1> 0.104 200.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.107 201.6
InP (mp-20351) <1 0 0> <1 1 0> 0.114 71.0
CdTe (mp-406) <1 1 0> <1 0 1> 0.114 185.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
108 62 48 0 0 0
62 108 48 0 0 0
48 48 174 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
14.2 -7.2 -1.9 0 0 0
-7.2 14.2 -1.9 0 0 0
-1.9 -1.9 6.8 0 0 0
0 0 0 28.5 0 0
0 0 0 0 28.5 0
0 0 0 0 0 22.1
Shear Modulus GV
39 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Ga_d
Final Energy/Atom
-3.4752 eV
Corrected Energy
-10.4255 eV
-10.4255 eV = -10.4255 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 102906

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)