material
Ce5(SiN3)3
ID:
mp-571312
DOI:
10.17188/1276197
Final Magnetic Moment4.998 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-1.495 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density6.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe3Si6N11 + CeN |
Band Gap0.004 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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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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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <1 0 0> | 177.2 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 118.9 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 177.2 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 166.4 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 166.4 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 166.4 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 177.2 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 166.4 |
| SiC (mp-11714) | <0 0 1> | <0 1 0> | 166.4 |
| MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 177.2 |
| TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 177.2 |
| NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 177.2 |
| ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 166.4 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 118.9 |
| ZnO (mp-2133) | <1 1 0> | <0 0 1> | 118.9 |
| CsI (mp-614603) | <1 1 0> | <1 0 0> | 177.2 |
| SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 177.2 |
| Cu (mp-30) | <1 1 0> | <0 1 0> | 166.4 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 166.4 |
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 |
|---|---|---|---|
| Cs2CeO3 (mp-770996) | 0.7372 | 0.065 | 3 |
| Ba4Ga2O7 (mp-30198) | 0.5893 | 0.000 | 3 |
| La5(SiN3)3 (mp-569576) | 0.1383 | 0.000 | 3 |
| LaAlO3 (mp-768417) | 0.7371 | 0.031 | 3 |
| Ca2MnN3 (mp-1029959) | 0.7431 | 0.000 | 3 |
| K6U2Mo4O21 (mp-704736) | 0.5829 | 0.000 | 4 |
| Rb6U5V2O23 (mp-581453) | 0.6959 | 0.000 | 4 |
| Na6U(Mo2O9)2 (mp-566488) | 0.7004 | 0.012 | 4 |
| K6U5V2O23 (mp-566107) | 0.6947 | 0.000 | 4 |
| LiSi2(BiO3)3 (mp-757781) | 0.6731 | 0.052 | 4 |
| Ca7NbSi4O17F (mp-542863) | 0.7419 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Si N |
Final Energy/Atom-8.4080 eV |
Corrected Energy-571.7462 eV
-571.7462 eV = -571.7462 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 419063
Submitted by
User remarks:
- Pentacerium nonanitridotrisilicate
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)