material

Ga2O3

ID:

mp-13134

DOI:

10.17188/1189404

Warnings: [?]
  1. Volume change > 20.0%

Tags: Gallium oxide - HP, (CaIrO3)-type

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
-1.999 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.285 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
6.45 g/cm3

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

Decomposes To
Ga2O3
Band Gap
1.194 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
Si (mp-149) <1 0 0> <0 1 0> -1.491 328.7
CeO2 (mp-20194) <1 0 0> <0 1 0> -1.490 328.7
TiO2 (mp-390) <1 0 0> <0 0 1> -1.446 185.5
AlN (mp-661) <0 0 1> <0 0 1> -1.185 185.5
LiTaO3 (mp-3666) <0 0 1> <0 1 0> -0.740 164.4
LiNbO3 (mp-3731) <0 0 1> <0 1 0> -0.691 164.4
BaTiO3 (mp-5986) <1 0 0> <0 1 0> -0.580 184.9
BN (mp-984) <0 0 1> <0 1 0> -0.282 226.0
InP (mp-20351) <1 0 0> <0 1 0> -0.269 349.2
Ni (mp-23) <1 0 0> <0 1 0> -0.229 205.4
LiAlO2 (mp-3427) <1 0 1> <0 1 1> -0.224 301.7
KCl (mp-23193) <1 1 0> <0 1 0> -0.164 287.6
Te2Mo (mp-602) <1 1 0> <0 1 0> -0.150 287.6
CdS (mp-672) <1 0 0> <0 1 0> -0.141 205.4
CdWO4 (mp-19387) <0 1 1> <0 1 1> -0.141 201.2
SiC (mp-8062) <1 0 0> <0 1 1> -0.139 234.7
WS2 (mp-224) <1 0 1> <0 1 0> -0.133 328.7
C (mp-48) <0 0 1> <0 1 0> -0.131 246.5
GaTe (mp-542812) <1 0 1> <1 0 1> -0.052 293.5
BN (mp-984) <1 1 1> <1 1 1> -0.040 304.8
GaSe (mp-1943) <1 0 0> <0 1 0> -0.036 267.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> -0.034 318.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> -0.031 318.0
DyScO3 (mp-31120) <0 1 0> <0 1 0> -0.015 267.1
GaN (mp-804) <1 0 0> <0 0 1> -0.002 132.5
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.001 234.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.004 132.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.006 214.3
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.018 201.2
InP (mp-20351) <1 1 0> <0 1 1> 0.025 100.6
MgO (mp-1265) <1 1 1> <0 1 0> 0.025 287.6
CdS (mp-672) <0 0 1> <0 1 0> 0.044 61.6
C (mp-66) <1 1 1> <0 1 0> 0.045 267.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.050 318.0
Mg (mp-153) <1 0 0> <0 0 1> 0.050 132.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.051 220.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.056 291.5
AlN (mp-661) <1 1 1> <1 1 1> 0.056 228.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.057 267.1
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.065 301.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.068 205.3
Cu (mp-30) <1 1 0> <0 1 0> 0.071 184.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.073 185.5
Te2W (mp-22693) <1 1 0> <0 1 0> 0.079 226.0
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.079 228.6
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.082 102.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.086 185.5
Mg (mp-153) <1 1 0> <0 1 0> 0.088 205.4
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.099 205.4
PbS (mp-21276) <1 1 0> <0 1 1> 0.103 100.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 93 108 0 0 0
93 353 76 0 0 0
108 76 464 0 0 0
0 0 0 -254 0 0
0 0 0 0 -154 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.5 -1.3 0 0 0
-1.5 3.3 -0.2 0 0 0
-1.3 -0.2 2.5 0 0 0
0 0 0 -3.9 0 0
0 0 0 0 -6.5 0
0 0 0 0 0 56.9
Shear Modulus GV
-29 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
-6.85
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: O Ga_d
Final Energy/Atom
-5.7510 eV
Corrected Energy
-61.7237 eV
-61.7237 eV = -57.5099 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162252

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)