Tags: Copper(I) iodide - beta-tetraphosphorus tetrasulfide (3/1)

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
-0.409 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.

3.64 g/cm3

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

Decomposes To
Band Gap
1.630 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
P63cm [185]
P 6c 2
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.

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.


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]
Te2W (mp-22693) <0 0 1> <1 0 0> 134.0
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
Li2Cr(SiO3)2 (mp-762399) 4 0.1752
Li2Mn2(SiO3)3 (mp-849428) 4 0.1680
Li2Fe2(SiO3)3 (mp-762535) 4 0.1772
Li2FeSi3O8 (mp-868418) 4 0.1564
LiFe(SiO3)2 (mp-761594) 4 0.1667
Al7Te10 (mp-14506) 2 0.2823
SiO2 (mp-561301) 2 0.2187
Si3N4 (mp-583712) 2 0.2618
Ga2S3 (mp-539) 2 0.2692
Al2Se3 (mp-11674) 2 0.2659
AlAgO3 (mvc-3844) 3 0.1954
Ge2N2O (mp-777483) 3 0.2149
Ge2N2O (mp-779457) 3 0.2287
SiCuO3 (mp-556982) 3 0.2106
Li2Si3O7 (mp-555899) 3 0.2213
NaAl3Tl2(SiO4)3 (mp-677233) 5 0.2820
K6Al11Si13Ag5O48 (mp-686585) 5 0.3086
LiH4SeNO4 (mp-24615) 5 0.2475
KLiZnP2O7 (mp-554164) 5 0.2616
NaLi2B(PO4)2 (mp-1020646) 5 0.2903
C (mp-568028) 1 0.8473
C (mp-1008374) 1 0.7064
Si (mp-644693) 1 0.8975
C (mp-680372) 1 0.8868
C (mp-568410) 1 0.9073
ZnBP2H4NO8 (mp-24657) 6 0.3052
ZnGaP2H4NO8 (mp-721013) 6 0.4660
Na3CaAl4Si8ClO24 (mp-684921) 6 0.5074
Na8BeAl4Si7(BrO12)2 (mp-43188) 6 0.5096
Na4BeAlSi4ClO12 (mp-42508) 6 0.4813
KPH5C2SN3O4 (mp-722316) 7 0.6226
NaPH5C2SN3O4 (mp-696989) 7 0.6188
KPH5C2S2(NO)3 (mp-541083) 7 0.6586
LiBeH8CNOF4 (mp-560581) 7 0.6766
MnP2H36C12N6(ClO)2 (mp-743961) 7 0.6519
NaCa3UH16C3SO25F (mp-707264) 8 0.9456
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.1243
FeP2H24C8S4NClO4 (mp-744839) 8 1.0644
CoP2H24C8S4NClO4 (mp-746679) 8 0.9874
GaCoPH18C9NCl2O3 (mp-605176) 8 1.0139
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
-4.1475 eV
Corrected Energy
-364.3105 eV
-364.3105 eV = -348.3875 eV (uncorrected energy) - 15.9230 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 412533

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)