material
Nd4Si4N7ClO3
ID:
mp-677703
DOI:
10.17188/1283388
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-2.186 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd3Si6N11 + NdClO + Nd2O3 + Nd2SiO5 |
Band Gap3.171 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
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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] |
|---|---|---|---|
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.6 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 219.3 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 108.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 189.4 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 216.6 |
| MgO (mp-1265) | <1 1 0> | <0 1 1> | 154.1 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 108.3 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 108.3 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 1> | 154.1 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 189.4 |
| C (mp-66) | <1 0 0> | <0 1 1> | 154.1 |
| C (mp-66) | <1 1 0> | <0 0 1> | 108.3 |
| PbS (mp-21276) | <1 1 1> | <1 1 1> | 189.4 |
| InP (mp-20351) | <1 1 0> | <0 1 1> | 154.1 |
| InP (mp-20351) | <1 1 1> | <1 1 1> | 189.4 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 216.6 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 216.6 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 108.3 |
| PbS (mp-21276) | <1 1 0> | <0 1 1> | 154.1 |
| SiC (mp-11714) | <1 0 0> | <0 1 0> | 219.3 |
| SiC (mp-11714) | <1 1 0> | <0 0 1> | 108.3 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 110.1 |
| Ni (mp-23) | <1 1 0> | <1 1 0> | 155.4 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 216.6 |
| Au (mp-81) | <1 1 0> | <0 1 0> | 219.3 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 108.3 |
| Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 108.3 |
| Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 1> | 154.1 |
| Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 189.4 |
| C (mp-48) | <0 0 1> | <1 1 1> | 189.4 |
| YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 110.1 |
| YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 154.1 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 108.3 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 108.3 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 108.3 |
| MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 216.6 |
| Cu (mp-30) | <1 0 0> | <1 0 0> | 220.2 |
| Cu (mp-30) | <1 1 0> | <0 1 0> | 109.6 |
| GaTe (mp-542812) | <1 0 0> | <0 1 0> | 219.3 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 189.4 |
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 |
|---|---|---|---|
| Ca3Si2O7 (mp-3932) | 0.5360 | 0.009 | 3 |
| Sr2VN3 (mp-17012) | 0.7378 | 0.000 | 3 |
| Sn(PO3)3 (mp-26172) | 0.7403 | 0.088 | 3 |
| LiSiBiO4 (mp-757219) | 0.7299 | 0.093 | 4 |
| Li3Fe(PO4)2 (mp-761514) | 0.6011 | 0.092 | 4 |
| KSbMoO5 (mp-566448) | 0.6279 | 0.002 | 4 |
| Li7Ti2P7O24 (mp-757327) | 0.7205 | 0.096 | 4 |
| Na2ZnSi3O8 (mp-6481) | 0.7297 | 0.000 | 4 |
| Ce4Si4N7ClO3 (mp-677082) | 0.1421 | 0.028 | 5 |
| Pr4Si4N7ClO3 (mp-699390) | 0.0813 | 0.000 | 5 |
| KHoCoSi2O7 (mp-735519) | 0.6389 | 0.064 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Si N Cl O |
Final Energy/Atom-8.0084 eV |
Corrected Energy-629.4498 eV
Uncorrected energy = -608.6418 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-0.361 eV/atom x 28.0 atoms) = -10.1080 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -629.4498 eV
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)