material
Nd5AgSe8
ID:
mp-36592
DOI:
10.17188/1207200
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 OrderingUnknown |
Formation Energy / Atom-1.685 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density6.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd10Se19 + Ag + Nd2Se3 |
Band Gap1.488 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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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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> | 160.6 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.3 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 112.9 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.3 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 112.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 79.3 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 112.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.6 |
| CdS (mp-672) | <0 0 1> | <1 1 1> | 138.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 158.6 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 240.9 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 240.9 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 80.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 237.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 225.7 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 160.6 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 237.9 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 160.6 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 317.2 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 237.9 |
| C (mp-66) | <1 1 0> | <1 0 0> | 160.6 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 227.1 |
| C (mp-66) | <1 0 0> | <0 0 1> | 317.2 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 317.2 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 317.2 |
| LaF3 (mp-905) | <0 0 1> | <1 1 1> | 138.5 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 317.2 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 317.2 |
| PbSe (mp-2201) | <1 1 0> | <1 0 1> | 112.9 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 158.6 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 79.3 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 79.3 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 317.2 |
| SiC (mp-11714) | <1 0 1> | <1 0 1> | 225.7 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 113.6 |
| Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 225.7 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 158.6 |
| Au (mp-81) | <1 1 0> | <1 0 1> | 225.7 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 160.6 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 79.3 |
| CdSe (mp-2691) | <1 1 0> | <1 0 1> | 112.9 |
| WS2 (mp-224) | <1 0 1> | <1 1 0> | 227.1 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 158.6 |
| YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 113.6 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 240.9 |
| YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 237.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ti4P3 (mp-567920) | 0.3050 | 0.000 | 2 |
| La4Pb3 (mp-571336) | 0.3063 | 0.000 | 2 |
| Sm4Sn3 (mp-571474) | 0.3075 | 0.000 | 2 |
| Pr4Sb3 (mp-1484) | 0.3068 | 0.000 | 2 |
| Zr3N4 (mp-11661) | 0.3081 | 0.045 | 2 |
| Sm5AgSe8 (mp-38805) | 0.0805 | 0.026 | 3 |
| Nd5AgS8 (mp-37449) | 0.0856 | 0.020 | 3 |
| La5AgSe8 (mp-33775) | 0.0946 | 0.017 | 3 |
| Pr5AgS8 (mp-34486) | 0.0889 | 0.021 | 3 |
| Pr5AgSe8 (mp-35264) | 0.0675 | 0.018 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Ag Nd_3 Se |
Final Energy/Atom-5.5832 eV |
Corrected Energy-78.1647 eV
-78.1647 eV = -78.1647 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
Submitted by
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)