Tags: Tetracesium dithorium tris(hexathiodiphosphate(IV))

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
-1.335 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.

3.38 g/cm3

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

Decomposes To
Band Gap
2.275 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
P1 [2]
-P 1
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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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]
WS2 (mp-224) <1 0 1> <1 -1 0> 181.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 146.9
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
KBaVO4 (mp-18892) 4 0.5302
Ba6Nb4S13O3 (mp-583297) 4 0.4879
Ba6V4S11O5 (mp-583417) 4 0.5390
Rb2Th(PSe3)3 (mp-541947) 4 0.4129
BaCaSiO4 (mp-561050) 4 0.5245
In5Br7 (mp-652621) 2 0.5518
In5Br7 (mp-680178) 2 0.5787
In5Br7 (mp-568546) 2 0.5679
SiI2 (mp-541053) 2 0.5885
SiBr2 (mp-504902) 2 0.5646
Ba3(PS4)2 (mp-554255) 3 0.4684
Cs2MgH4 (mp-644236) 3 0.4694
Rb2RuO4 (mp-542697) 3 0.4520
K2CrO4 (mp-19232) 3 0.4766
Rb2MgH4 (mp-643770) 3 0.4561
LiLa2S2O8F3 (mp-557969) 5 0.5481
NaPr2S2O8F3 (mp-560673) 5 0.5879
HgH10C3I3N (mp-569533) 5 0.6088
H12C4NClO4 (mp-24767) 5 0.5709
H10C3NClO4 (mp-560498) 5 0.5954
Rb (mp-640416) 1 1.0016
S (mp-655141) 1 1.0679
Ga (mp-567540) 1 0.9953
Si (mp-676011) 1 0.9863
S (mp-608100) 1 1.0824
H12OsC4N(OF)3 (mp-738695) 6 0.6530
AsP3H18C6(SO)6 (mp-553984) 6 0.5370
LaH24C3N3(Cl2O)3 (mp-600190) 6 0.5774
FeH14C3Br3NO2 (mp-600524) 6 0.6315
KSn2H36C12(Se2N)3 (mp-708999) 6 0.6266
RuH24C7S3NCl3O4 (mp-738597) 7 0.8769
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.7435
Na5P3H48C4N(O9F)3 (mp-738718) 7 0.8837
SiPH18C6INCl (mp-738707) 7 0.8311
CsCu3As8H24C8(IO2)4 (mp-605196) 7 0.8318
NaCa3UH16C3SO25F (mp-707264) 8 1.2443
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.1618
FeP2H24C8S4NClO4 (mp-744839) 8 0.8053
CoP2H24C8S4NClO4 (mp-746679) 8 0.8128
GaCoPH18C9NCl2O3 (mp-605176) 8 0.9400
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: Cs_sv Th P S
Final Energy/Atom
-5.1028 eV
Corrected Energy
-330.0545 eV
-330.0545 eV = -306.1699 eV (uncorrected energy) - 23.8846 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 152375

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)