material
Np3Se4
ID:
mp-570181
DOI:
10.17188/1275565
Final Magnetic Moment26.000 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-1.172 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
Crystal Systemcubic |
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
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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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.0 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.0 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.0 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 107.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 107.5 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.0 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 152.0 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 215.0 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 131.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 304.0 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 215.0 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 304.0 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 76.0 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 107.5 |
| Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 131.6 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 304.0 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 228.0 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 304.0 |
| C (mp-66) | <1 1 0> | <1 1 0> | 107.5 |
| LaF3 (mp-905) | <0 0 1> | <1 0 0> | 228.0 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 152.0 |
| TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 304.0 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 304.0 |
| PbSe (mp-2201) | <1 1 0> | <1 1 0> | 107.5 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 76.0 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 304.0 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 152.0 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 215.0 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 263.3 |
| Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 215.0 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 152.0 |
| Au (mp-81) | <1 0 0> | <1 1 1> | 263.3 |
| CdSe (mp-2691) | <1 1 0> | <1 1 0> | 107.5 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 76.0 |
| C (mp-48) | <0 0 1> | <1 1 1> | 131.6 |
| SiC (mp-8062) | <1 1 0> | <1 1 0> | 107.5 |
| CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 152.0 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 152.0 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 76.0 |
| CsI (mp-614603) | <1 0 0> | <1 0 0> | 304.0 |
| SiC (mp-8062) | <1 1 1> | <1 1 1> | 131.6 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 76.0 |
| GaSb (mp-1156) | <1 1 0> | <1 1 0> | 107.5 |
| SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 152.0 |
| SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 304.0 |
| Cu (mp-30) | <1 1 1> | <1 0 0> | 228.0 |
| Ge (mp-32) | <1 0 0> | <1 0 0> | 304.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Yb4Bi3 (mp-23310) | 0.0193 | 0.000 | 2 |
| Ti4As3 (mp-567082) | 0.0176 | 0.000 | 2 |
| Ce4Sb3 (mp-20680) | 0.0194 | 0.007 | 2 |
| Nd3S4 (mp-2656) | 0.0190 | 0.035 | 2 |
| Gd3Se4 (mp-672292) | 0.0060 | 0.000 | 2 |
| Nd2SmS4 (mp-38901) | 0.0751 | 0.040 | 3 |
| Ca(Ce2Se3)4 (mp-38870) | 0.0845 | 0.002 | 3 |
| Sm(GdS2)2 (mp-676424) | 0.0563 | 0.032 | 3 |
| Tb2SmS4 (mp-38931) | 0.0816 | 0.060 | 3 |
| Pr2SmS4 (mp-37070) | 0.0970 | 0.039 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Np Se |
Final Energy/Atom-8.7127 eV |
Corrected Energy-121.9774 eV
-121.9774 eV = -121.9774 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 647217
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)