Tags: 1,1,1,2,2-Pentaiododiphosphanium tetraiodogallate(III)

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
-0.239 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.

3.59 g/cm3

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

Decomposes To
Band Gap
1.711 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
Pbca [61]
-P 2ac 2ab
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.


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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
RbVSO6 (mp-642398) 4 0.6856
KVSO6 (mp-566353) 4 0.6619
H8C2BrN (mp-568157) 4 0.6700
PH3CS3 (mp-559616) 4 0.6753
H6S(NO2)2 (mp-697666) 4 0.6847
PBr7 (mp-647343) 2 0.9315
V2O5 (mp-776041) 2 0.8921
Re2O7 (mp-1016092) 2 0.9571
VO2 (mp-714931) 2 0.8745
Tc2O7 (mp-27485) 2 0.9466
FeSCl7 (mp-649334) 3 0.6481
AlP2I9 (mp-28046) 3 0.0714
BePbF4 (mp-672214) 3 0.6214
FeSeBr7 (mp-607953) 3 0.5898
AlSCl7 (mp-555805) 3 0.4921
ZnH16C4(Br2N)2 (mp-567794) 5 0.6455
CoH16C4(NCl2)2 (mp-600196) 5 0.5527
CoH16C4(NCl2)2 (mp-568314) 5 0.6558
Cu4H24C13N7Cl (mp-691038) 5 0.6797
H10C3NClO4 (mp-554570) 5 0.6597
C (mp-1008374) 1 1.5673
S (mp-655141) 1 1.4694
Si (mp-644693) 1 1.4515
Si (mp-676011) 1 1.2880
S (mp-608100) 1 1.3050
KLiH4S2(NO3)2 (mp-699460) 6 0.7050
Rb2LiC3S3(OF)9 (mp-555189) 6 0.7204
TeH12AuC4S3N (mp-560718) 6 0.5653
AlH14C4NOF4 (mp-572874) 6 0.6955
PH9AuC3S3Cl (mp-603254) 6 0.6081
H16AuC6S2N4ClO4 (mp-705526) 7 0.9650
SiPH18C6INCl (mp-738707) 7 0.7295
Cu3As4H18C8I3(NO2)2 (mp-542554) 7 0.9553
Cu3As4H18C8Br3(NO2)2 (mp-542553) 7 0.9748
MnP2H36C12N6(ClO)2 (mp-743961) 7 0.9571
NaCa3UH16C3SO25F (mp-707264) 8 1.3509
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.7121
FeP2H24C8S4NClO4 (mp-744839) 8 1.1065
CoP2H24C8S4NClO4 (mp-746679) 8 1.0420
GaCoPH18C9NCl2O3 (mp-605176) 8 0.9478
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
Final Energy/Atom
-2.5316 eV
Corrected Energy
-243.0310 eV
-243.0310 eV = -243.0310 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 280336

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)