material
Er4Si2S3O7
ID:
mp-6316
DOI:
10.17188/1279273
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.294 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density6.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToEr2SO2 + Er2S3 + SiO2 |
Band Gap2.630 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Electronic Structure
Band Structure and Density of States
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 |
|---|---|---|---|
| Ge3Pb5O11 (mp-557667) | 0.6851 | 0.012 | 3 |
| Ho4Si2S3O7 (mp-6757) | 0.0280 | 0.022 | 4 |
| Y4Si2S3O7 (mp-1020598) | 0.0738 | 0.024 | 4 |
| Dy4Si2S3O7 (mp-16587) | 0.0564 | 0.013 | 4 |
| Tb4Si2S3O7 (mp-16590) | 0.0862 | 0.006 | 4 |
| Tm4Si2S3O7 (mp-16591) | 0.0371 | 0.041 | 4 |
| CaEr15Si8Se11ClO28 (mp-720985) | 0.3539 | 0.039 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Si S O |
Final Energy/Atom-7.6225 eV |
Corrected Energy-515.4638 eV
-515.4638 eV = -487.8382 eV (uncorrected energy) - 27.6256 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 72308
- 391159
Submitted by
User remarks:
- Erbium trisulfide disilicate
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)