material

GaCuO2

ID:

mp-11019

DOI:

10.17188/1187525


Tags: Copper(I) gallium oxide

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
-1.686 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
6.04 g/cm3

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

Decomposes To
GaCuO2
Band Gap
0.781 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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.

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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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 70.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 23.6
Ni (mp-23) <1 1 1> <0 0 1> 0.001 149.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.002 196.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.002 196.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.003 125.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.003 31.5
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.006 174.0
BN (mp-984) <0 0 1> <0 0 1> 0.009 70.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.010 23.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.010 243.8
AlN (mp-661) <0 0 1> <0 0 1> 0.013 102.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.017 139.2
Al (mp-134) <1 1 1> <0 0 1> 0.019 196.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.020 31.5
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.020 220.2
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.023 228.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.031 251.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.032 102.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.033 141.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.033 220.2
InP (mp-20351) <1 1 1> <0 0 1> 0.038 243.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.053 196.6
GaTe (mp-542812) <0 1 0> <0 0 1> 0.054 188.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.057 220.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.061 313.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.062 125.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.065 196.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.066 141.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.067 220.2
Mg (mp-153) <1 0 0> <0 0 1> 0.072 149.4
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.072 322.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.076 291.0
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.077 220.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.079 212.3
C (mp-48) <1 0 0> <0 0 1> 0.085 212.3
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.092 322.4
CdS (mp-672) <1 0 1> <0 0 1> 0.098 165.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.099 322.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.100 149.4
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.102 220.2
WS2 (mp-224) <1 0 0> <1 1 0> 0.102 180.8
C (mp-66) <1 0 0> <0 0 1> 0.105 141.6
InP (mp-20351) <1 1 0> <0 0 1> 0.109 251.6
Ni (mp-23) <1 1 0> <0 0 1> 0.113 157.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.115 220.2
InP (mp-20351) <1 0 0> <0 0 1> 0.116 251.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.133 243.8
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.143 283.1
Te2W (mp-22693) <1 0 0> <0 0 1> 0.143 291.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 80 92 0 0 0
80 223 92 0 0 0
92 92 448 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.6 -0.8 0 0 0
-1.6 5.4 -0.8 0 0 0
-0.8 -0.8 2.6 0 0 0
0 0 0 33.1 0 0
0 0 0 0 33.1 0
0 0 0 0 0 13.9
Shear Modulus GV
68 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
2.09
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.26 -0.00 0.00
-0.00 6.26 0.00
0.00 0.00 5.00
Dielectric Tensor εij (total)
11.98 -0.00 0.00
-0.00 11.98 0.00
0.00 0.00 7.50
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.84
Polycrystalline dielectric constant εpoly
(total)
10.49
Refractive Index n
2.42
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O Cu_pv Ga_d
Final Energy/Atom
-5.5854 eV
Corrected Energy
-47.4922 eV
-47.4922 eV = -44.6830 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95664

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)