Tags: Dipotassium hexaselenoargentotriindate

Material Details

Final Magnetic Moment
0.034 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
-0.756 eV

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

Energy Above Hull / Atom
0.009 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.

4.36 g/cm3

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

Decomposes To
Band Gap
0.977 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
C2/c [15]
-C 2yc
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


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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]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 141.0
PbS (mp-21276) <1 0 0> <0 0 1> 141.0
InP (mp-20351) <1 0 0> <0 0 1> 141.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 141.0
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
K2In3CuSe6 (mp-21713) 4 0.3821
K2Ga3CuSe6 (mp-10973) 4 0.3319
K2In3AgSe6 (mp-21705) 4 0.3606
RbCuSnS3 (mp-541407) 4 0.5497
LiSnPO4 (mp-757590) 4 0.5799
Ba6Si25 (mp-16094) 2 0.7952
Ga2I3 (mp-636675) 2 0.7158
Sn3P4 (mp-684588) 2 0.6552
Cu11S16 (mp-675278) 2 0.7921
Ga2Se3 (mp-1340) 2 0.7999
Na3B5S9 (mp-29000) 3 0.5768
Ga2Sn2S5 (mp-14280) 3 0.5212
CuTe2I (mp-31037) 3 0.6216
Na3B5Se9 (mp-531600) 3 0.5423
Ag2PSe3 (mp-13956) 3 0.6203
Sr2AlGaCo2O7 (mvc-3397) 5 0.8466
Sr2AlCu2NiO7 (mvc-864) 5 0.8432
Sr2AlGaCu2O7 (mvc-10745) 5 0.8397
ZnCuHg4As7S12 (mp-677563) 5 0.8345
GaH12C4NCl3 (mp-600257) 5 0.8164
C (mp-568028) 1 1.3950
C (mp-1008374) 1 1.2047
Si (mp-644693) 1 1.0338
C (mp-568410) 1 1.3504
Si (mp-676011) 1 0.9380
Na3Al3Si3AgBrO12 (mp-43068) 6 0.8323
Na8BeAl4Si7(ClO12)2 (mp-42583) 6 0.8675
Na8BeAl4Si7(BrO12)2 (mp-43188) 6 0.8902
Na4BeAlSi4ClO12 (mp-23151) 6 0.8383
Na4BeAlSi4ClO12 (mp-42508) 6 0.8925
H16AuC6S2N4ClO4 (mp-705526) 7 1.3022
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.2785
SiPH18C6INCl (mp-738707) 7 1.2820
MnP2H36C12N6(ClO)2 (mp-743961) 7 1.3135
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.3323
NaCa3UH16C3SO25F (mp-707264) 8 1.8266
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.9069
FeP2H24C8S4NClO4 (mp-744839) 8 1.3934
CoP2H24C8S4NClO4 (mp-746679) 8 1.3600
GaCoPH18C9NCl2O3 (mp-605176) 8 1.5065
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: K_sv In_d Ag Se
Final Energy/Atom
-3.6005 eV
Corrected Energy
-172.8225 eV
-172.8225 eV = -172.8225 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 281196

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)