Tags: Nonalead octagallium 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
Formation Energy / Atom
-1.928 eV

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

Energy Above Hull / Atom
0.001 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.

7.16 g/cm3

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

Decomposes To
PbO + Ga2PbO4
Band Gap
2.697 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
Pa3 [205]
-P 2ac 2ab 3
Point Group
Crystal System

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


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.


Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
TiO2 (mp-390) <0 0 1> <1 0 0> 187.1
Up to 50 entries displayed.
minimal coincident interface area.


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Ba3Al4(Sb2O7)3 (mvc-11893) 4 0.3676
Ca3Si9Cu5O26 (mp-722867) 4 0.3245
KLiCrO4 (mp-566105) 4 0.3739
Tm2Cu(B2O5)2 (mp-18576) 4 0.3849
Er2Cu(B2O5)2 (mp-17699) 4 0.3851
In2S3 (mp-673633) 2 0.5941
Ga2Te3 (mp-32580) 2 0.6135
Ga2Te3 (mp-38970) 2 0.5821
Ga2S3 (mp-32616) 2 0.6091
Ga2Se3 (mp-1340) 2 0.5966
Na3P6N11 (mp-28161) 3 0.4045
Al8(Pb3O7)3 (mp-13875) 3 0.1378
Sm2Si2O7 (mp-17235) 3 0.3941
SrGeO3 (mp-554869) 3 0.4288
Yb3B5O12 (mp-556099) 3 0.4059
RbAl3Cd(SiO4)3 (mp-677716) 5 0.4568
K2Al11Si13(Ag3O16)3 (mp-695452) 5 0.3872
V2Cu3Pb(ClO4)2 (mp-642157) 5 0.4389
CaBePO4F (mp-6899) 5 0.4243
SmP3H5NO10 (mp-697974) 5 0.4369
C (mp-1008374) 1 1.1098
S (mp-655141) 1 1.1703
Si (mp-644693) 1 1.0790
Si (mp-676011) 1 1.1030
S (mp-608100) 1 1.0866
Yb2Ba2Al4Si3(N5O2)2 (mp-684853) 6 0.5503
ZnGaP2H4NO8 (mp-721013) 6 0.5062
Na3SrLaZnSi6O17 (mp-13726) 6 0.4650
YbBaAl2SiN5O2 (mp-684968) 6 0.4746
HoH16C2S2NO12 (mp-555297) 6 0.5530
Na2Ca3B5H2S2ClO18 (mp-707645) 7 0.6470
NaCa2Al2P2H5O11F4 (mp-707176) 7 0.6204
H16AuC6S2N4ClO4 (mp-705526) 7 0.6544
Cu3As4H18C8Br3(NO2)2 (mp-542553) 7 0.7024
MnP2H36C12N6(ClO)2 (mp-743961) 7 0.6740
NaCa3UH16C3SO25F (mp-707264) 8 0.7013
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.0766
FeP2H24C8S4NClO4 (mp-744839) 8 0.9274
CoP2H24C8S4NClO4 (mp-746679) 8 0.8374
GaCoPH18C9NCl2O3 (mp-605176) 8 0.8788
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: O Ga_d Pb_d
Final Energy/Atom
-5.7814 eV
Corrected Energy
-937.7696 eV
-937.7696 eV = -878.7772 eV (uncorrected energy) - 58.9924 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 32567

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)