material
PC2S2N3
ID:
mp-652353
DOI:
10.17188/1281157
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.208 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density1.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3N5 + N2 + CS14 + C |
Band Gap3.254 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
Apply Gaussian smoothing:
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] |
|---|---|---|---|
| GaN (mp-804) | <1 0 0> | <1 0 1> | 118.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 333.3 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 244.4 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 266.6 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 333.3 |
| AlN (mp-661) | <1 1 1> | <0 1 -1> | 280.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 280.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 333.3 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 159.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 272.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 318.1 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 318.1 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 238.5 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 333.3 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 318.1 |
| CdS (mp-672) | <1 0 0> | <1 -1 1> | 256.2 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 200.0 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 318.1 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 333.3 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 333.3 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 81.5 |
| BN (mp-984) | <1 1 1> | <1 0 -1> | 272.4 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 280.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 318.1 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 242.8 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 318.1 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 272.4 |
| GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 272.4 |
| BN (mp-984) | <0 0 1> | <1 -1 1> | 256.2 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 242.8 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 159.0 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 333.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 333.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 -1 -1> | 243.6 |
| LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 272.4 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 272.4 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 200.0 |
| SiC (mp-7631) | <0 0 1> | <0 1 -1> | 280.0 |
| SiC (mp-7631) | <1 1 1> | <1 1 0> | 242.8 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 318.1 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 155.2 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 238.5 |
| C (mp-66) | <1 0 0> | <1 0 0> | 244.4 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 333.3 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 333.3 |
| GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 318.1 |
| Mg (mp-153) | <0 0 1> | <1 0 -1> | 272.4 |
| Mg (mp-153) | <1 0 0> | <1 0 1> | 118.0 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 333.3 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 200.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| BH5CN2 (mp-696210) | 0.7457 | 0.296 | 4 |
| Si2H18C7N2 (mp-569078) | 0.7213 | 0.114 | 4 |
| NaCo(CO)4 (mp-609284) | 0.7350 | 0.362 | 4 |
| HN (mp-720515) | 0.7075 | 0.142 | 2 |
| H5N2F (mp-27235) | 0.7468 | 0.146 | 3 |
| H2CN2 (mp-30094) | 0.7115 | 0.041 | 3 |
| H3NO (mp-626534) | 0.7300 | 0.368 | 3 |
| ZnAg2C4(SN)4 (mp-559335) | 0.7385 | 0.121 | 5 |
| ZnAg2C4(SN)4 (mp-648573) | 0.7017 | 0.127 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points14 |
U Values-- |
PseudopotentialsVASP PAW: P C S N |
Final Energy/Atom-7.0386 eV |
Corrected Energy-230.5439 eV
-230.5439 eV = -225.2362 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 10389
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)