material
Ce4(GeS4)3
ID:
mp-606703
DOI:
10.17188/1277522
Final Magnetic Moment8.051 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.622 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 eVThe 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGeS2 + Ce2S3 |
Band Gap0.000 eVIn 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. |
Hermann MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- 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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Elasticity
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 dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Gd2SiTeO4 (mp-16788) | 0.5751 | 0.020 | 4 |
| Nd2SiTeO4 (mp-18542) | 0.5660 | 0.000 | 4 |
| Pr2SiTeO4 (mp-17750) | 0.5637 | 0.000 | 4 |
| Ce2SiTeO4 (mp-542663) | 0.5605 | 0.026 | 4 |
| Sm2SiTeO4 (mp-6055) | 0.5731 | 0.000 | 4 |
| CsGa7 (mp-30574) | 0.7224 | 0.000 | 2 |
| RbGa7 (mp-1460) | 0.6805 | 0.000 | 2 |
| Ba3(PSe4)2 (mp-571415) | 0.5755 | 0.013 | 3 |
| Ce4(SiS4)3 (mp-680692) | 0.1307 | 0.019 | 3 |
| Pr4(GeS4)3 (mp-542269) | 0.0978 | 0.000 | 3 |
| Nd4(GeS4)3 (mp-560086) | 0.1202 | 0.000 | 3 |
| La4(GeS4)3 (mp-650031) | 0.1021 | 0.007 | 3 |
| CaGdTh(PO4)3 (mp-695308) | 0.7450 | 0.000 | 5 |
| BaSm4Si3SeO12 (mp-39866) | 0.7017 | 0.038 | 5 |
| NaSm9Si6(SO12)2 (mp-686543) | 0.6574 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Ge_d S |
Final Energy/Atom-5.7892 eV |
Corrected Energy-235.9110 eV
-235.9110 eV = -219.9879 eV (uncorrected energy) - 15.9230 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 621273
- 418634
Submitted by
User remarks:
- High pressure experimental phase
- Tetracerium tris(tetrathiogermanate)
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)