material
Nd3Se4
ID:
mp-568098
DOI:
10.17188/1274245
Final Magnetic Moment-0.001 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-1.854 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density6.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdSe + Nd2Se3 |
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 ↑ ↓
- 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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 113.2 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.1 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.0 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.0 |
| CdS (mp-672) | <0 0 1> | <1 1 1> | 138.6 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 240.1 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 113.2 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 240.1 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 226.4 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 240.1 |
| PbSe (mp-2201) | <1 1 0> | <1 1 0> | 113.2 |
| SiC (mp-11714) | <1 0 1> | <1 1 0> | 226.4 |
| Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 226.4 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 80.0 |
| CdSe (mp-2691) | <1 1 0> | <1 1 0> | 113.2 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 160.1 |
| GaSb (mp-1156) | <1 1 0> | <1 1 0> | 113.2 |
| GaTe (mp-542812) | <0 0 1> | <1 1 0> | 226.4 |
| GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 226.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 240.1 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 160.1 |
| LaF3 (mp-905) | <0 0 1> | <1 1 1> | 138.6 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 160.1 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 80.0 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.0 |
| NaCl (mp-22862) | <1 0 0> | <1 0 0> | 160.1 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 240.1 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 240.1 |
| MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 240.1 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 80.0 |
| SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 160.1 |
| Ge (mp-32) | <1 0 0> | <1 0 0> | 160.1 |
| Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 138.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ce4Bi3 (mp-23252) | 0.0279 | 0.000 | 2 |
| Yb4Bi3 (mp-23310) | 0.0156 | 0.000 | 2 |
| Ti4As3 (mp-567082) | 0.0191 | 0.000 | 2 |
| Pr3S4 (mp-1449) | 0.0170 | 0.031 | 2 |
| Nd3S4 (mp-2656) | 0.0266 | 0.035 | 2 |
| Nd2SmS4 (mp-38901) | 0.0781 | 0.040 | 3 |
| Ca(Ce2Se3)4 (mp-38870) | 0.0907 | 0.002 | 3 |
| Sm(GdS2)2 (mp-676424) | 0.0575 | 0.032 | 3 |
| Tb2SmS4 (mp-38931) | 0.0906 | 0.060 | 3 |
| Pr2SmS4 (mp-37070) | 0.0933 | 0.039 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Se |
Final Energy/Atom-5.8911 eV |
Corrected Energy-82.4752 eV
-82.4752 eV = -82.4752 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 645910
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)