material
CsGdS2
ID:
mp-9084
DOI:
10.17188/1312976
Final Magnetic Moment6.890 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-2.150 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.766 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Electronic Structure
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 105.0 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 60.0 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 314.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 224.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 299.9 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 224.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 299.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 239.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 314.9 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.9 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 194.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 60.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 224.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 254.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 314.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 194.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 344.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 314.9 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 224.9 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 314.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 299.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 314.9 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 224.9 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 239.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 15.0 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 201.2 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 164.9 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 149.9 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 254.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 100.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 194.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 299.9 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 224.9 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 224.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 329.9 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.9 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 344.9 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 284.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 45.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CsDyS2 (mp-9086) | 0.0696 | 0.002 | 3 |
| CsTbS2 (mp-9085) | 0.0478 | 0.002 | 3 |
| CsSmS2 (mp-9082) | 0.0619 | 0.000 | 3 |
| CsHoS2 (mp-505158) | 0.0913 | 0.003 | 3 |
| CsErS2 (mp-561751) | 0.1141 | 0.000 | 3 |
| Ag2O (mp-7711) | 0.5286 | 0.120 | 2 |
| AlCl3 (mp-25470) | 0.5429 | 0.909 | 2 |
| BiSe (mp-27902) | 0.6303 | 0.006 | 2 |
| Sb2Te3 (mp-1201) | 0.6099 | 0.000 | 2 |
| Ti2O (mp-1215) | 0.5964 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Gd S |
Final Energy/Atom-7.6292 eV |
Corrected Energy-31.8436 eV
-31.8436 eV = -30.5167 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 73538
Submitted by
User remarks:
- Cesium gadolinium sulfide - I
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)