material
EuC2(SN)2
ID:
mp-22175
DOI:
10.17188/1197404
Final Magnetic Moment14.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.723 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToEuS + C + CS14 + N2 |
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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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
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> | <1 0 1> | 255.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 209.4 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 255.1 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 157.1 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 249.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 329.6 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 329.6 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 329.6 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 170.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.8 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 170.0 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 314.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 65.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 157.1 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 197.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 329.6 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 329.6 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.4 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 170.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 261.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 261.8 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 294.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 170.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 212.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 255.1 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 261.8 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 263.7 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 261.8 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 255.1 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 261.8 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 65.9 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 197.8 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 104.7 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 329.6 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.9 |
| TePb (mp-19717) | <1 0 0> | <1 0 1> | 85.0 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 261.8 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 261.8 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 261.8 |
| SiC (mp-11714) | <1 1 0> | <0 0 1> | 329.6 |
| SiC (mp-11714) | <1 1 1> | <0 1 0> | 166.1 |
| GaSe (mp-1943) | <0 0 1> | <1 0 1> | 255.1 |
| MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 261.8 |
| MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 329.6 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 263.7 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 197.8 |
| Si (mp-149) | <1 0 0> | <0 0 1> | 329.6 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 263.7 |
| Au (mp-81) | <1 1 1> | <1 0 0> | 261.8 |
| Al (mp-134) | <1 0 0> | <0 1 1> | 212.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| BaC2(SN)2 (mp-10928) | 0.2396 | 0.018 | 4 |
| CaC2(SN)2 (mp-11009) | 0.2288 | 0.087 | 4 |
| SrC2(SN)2 (mp-10927) | 0.1803 | 0.035 | 4 |
| PbC2(SN)2 (mp-20605) | 0.2995 | 0.140 | 4 |
| AgCNO (mp-6781) | 0.6477 | 0.148 | 4 |
| PbN6 (mp-620058) | 0.6983 | 0.091 | 2 |
| Cs2SrN12 (mp-621930) | 0.7434 | 0.010 | 3 |
| PbCSNCl (mp-672333) | 0.7498 | 0.103 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points42 |
U Values-- |
PseudopotentialsVASP PAW: C N S Eu |
Final Energy/Atom-8.0936 eV |
Corrected Energy-115.9641 eV
-115.9641 eV = -113.3103 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 94426
Submitted by
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)