Tags: Tetracerium tris(tetrathiosilicate)

Material Details

Final Magnetic Moment
8.000 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
-1.767 eV

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

Energy Above Hull / Atom
0.035 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.

3.98 g/cm3

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

Decomposes To
SiS2 + Ce2S3
Band Gap
0.061 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
R3c [161]
R 3 2"c
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • 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

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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]
C (mp-48) <1 0 0> <1 0 0> 154.3
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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Gd2SiTeO4 (mp-16788) 4 0.5891
Nd2SiTeO4 (mp-18542) 4 0.5840
Pr2SiTeO4 (mp-17750) 4 0.5822
Ce2SiTeO4 (mp-542663) 4 0.5814
Sm2SiTeO4 (mp-6055) 4 0.5918
CsGa7 (mp-30574) 2 0.7907
Ga2I3 (mp-636675) 2 0.8186
SiI2 (mp-541053) 2 0.7935
SiBr2 (mp-504902) 2 0.7631
RbGa7 (mp-1460) 2 0.7423
Ba3(PSe4)2 (mp-571415) 3 0.5881
Pr4(GeS4)3 (mp-542269) 3 0.1471
Nd4(GeS4)3 (mp-560086) 3 0.1818
Ce4(GeS4)3 (mp-606703) 3 0.1307
La4(GeS4)3 (mp-650031) 3 0.1555
Ca2As3Pb3ClO12 (mp-557347) 5 0.7378
NaPr9Si6(SO12)2 (mp-686572) 5 0.7155
CaGdTh(PO4)3 (mp-695308) 5 0.6994
BaSm4Si3SeO12 (mp-39866) 5 0.6695
NaSm9Si6(SO12)2 (mp-686543) 5 0.6016
Rb (mp-640416) 1 1.3662
S (mp-655141) 1 1.4198
Si (mp-644693) 1 1.1296
Si (mp-676011) 1 0.9430
S (mp-608100) 1 1.4047
CsBC3NOF9 (mp-555532) 6 1.0032
Ba4Na3Nd3P6(O12F)2 (mp-720230) 6 0.8899
Na13Ca7S12Cl2O48F (mp-693393) 6 0.9740
KSn2H36C12(Se2N)3 (mp-708999) 6 0.9445
NaCa3SmP3O12F (mp-693612) 6 0.9447
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 1.3585
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.0703
SiPH18C6INCl (mp-738707) 7 1.3203
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.4414
Na2Ca4ZrNbSi4O17F (mp-6903) 7 1.4313
NaCa3UH16C3SO25F (mp-707264) 8 1.9447
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.7746
FeP2H24C8S4NClO4 (mp-744839) 8 1.4568
CoP2H24C8S4NClO4 (mp-746679) 8 1.4230
GaCoPH18C9NCl2O3 (mp-605176) 8 1.4163
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
-6.0625 eV
Corrected Energy
-246.2985 eV
-246.2985 eV = -230.3754 eV (uncorrected energy) - 15.9230 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 97319

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)