material
NdOs2
ID:
mp-569630
DOI:
10.17188/1275188
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-0.116 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. |
Density15.27 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.8 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 245.6 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 124.6 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 245.6 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 199.4 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 24.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 245.6 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.3 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 170.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 174.5 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 147.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 245.6 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.1 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 220.3 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 294.7 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 245.6 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 220.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 343.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 330.5 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 85.1 |
| KCl (mp-23193) | <1 1 0> | <1 1 1> | 177.3 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 220.3 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 324.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 275.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 324.0 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 170.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 174.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 343.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 196.5 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.8 |
| TePb (mp-19717) | <1 0 0> | <1 1 0> | 85.1 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 245.6 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 294.7 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 74.8 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 85.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 224.3 |
| GaSe (mp-1943) | <0 0 1> | <1 0 1> | 275.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 299.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 324.0 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 224.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 24.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 147.3 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 255.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 174.5 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 224.3 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 324.0 |
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 |
|---|---|---|---|
| YOs2 (mp-570670) | 0.1129 | 0.000 | 2 |
| PrOs2 (mp-567339) | 0.0231 | 0.000 | 2 |
| YRu2 (mp-568186) | 0.0763 | 0.000 | 2 |
| ErRu2 (mp-569220) | 0.1131 | 0.000 | 2 |
| SmOs2 (mp-570007) | 0.0338 | 0.000 | 2 |
| Sc2Al3Ru (mp-10911) | 0.4222 | 0.000 | 3 |
| LaMgNi4 (mp-3289) | 0.4260 | 0.000 | 3 |
| Zr2Fe3Si (mp-16336) | 0.4068 | 0.000 | 3 |
| U2Al3Os (mp-10900) | 0.2768 | 0.080 | 3 |
| Zr2Fe3Ge (mp-21040) | 0.3566 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points21 |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Os_pv |
Final Energy/Atom-9.1835 eV |
Corrected Energy-110.2026 eV
-110.2026 eV = -110.2026 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 150520
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)