material

Ga2O3
ID:

mp-13134
DOI:

10.17188/1189404

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: High pressure experimental phase

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
-1.996 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 ↑ ↓

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]
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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMnF3 (mp-763327) 0.3142 0.099 3
TiCrO3 (mp-769923) 0.4405 0.107 3
LiFeF3 (mp-777362) 0.3425 0.085 3
NdLuSe3 (mp-13327) 0.4367 0.000 3
V(CrC)2 (mp-4253) 0.2341 0.084 3
LiMn3OF5 (mp-767199) 0.5960 0.069 4
LiCo3OF5 (mp-850139) 0.6240 0.090 4
LiFe3OF5 (mp-764579) 0.6189 0.069 4
PrMg(AgO3)2 (mvc-9234) 0.5997 0.096 4
CaPr(AgO3)2 (mvc-9268) 0.6225 0.086 4
As3Rh (mp-8182) 0.5673 0.000 2
Al2O3 (mp-642363) 0.2665 0.279 2
Cr3C2 (mp-570112) 0.2785 0.030 2
P3Pd (mp-1021498) 0.5447 0.060 2
Fe2O3 (mp-1078361) 0.0969 0.206 2
Li4V2Cr3Sb3O16 (mp-775451) 0.7335 0.097 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.7062 0.079 5
Li4V2Co3Cu3O16 (mp-763156) 0.7342 0.084 5
Li4Mn3V3(WO8)2 (mp-763077) 0.7189 0.043 5
CaLaFeBiO6 (mvc-8967) 0.6956 0.044 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/adfm.201001140
Fabrication of the Bridged -Ga2O3NWs:Au pads with a thickness of 2 nm were sputtered on quartz substrates through a metal physical mask. The distance between two facing pads was 100 m. -Ga2O3 NW [...]
10.1007/s10853-013-7811-x
Undoped Ga2O3 nanowires have been synthesized by a thermal evaporation method from a metallic gallium source. The thermal treatment was conducted at 1100C during 10h in an open furnace. Large quant [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Ga2O3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
Submitted by
User remarks:
  • High pressure experimental phase
  • Gallium oxide - HP, (CaIrO3)-type

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)