material
LiYbAs
ID:
mp-1095274
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-1.075 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. |
Density6.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.993 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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 |
|---|---|---|---|
| YbAgSb (mp-9440) | 0.2668 | 0.000 | 3 |
| SrMgSn (mp-30780) | 0.3183 | 0.000 | 3 |
| LiCaAs (mp-1095289) | 0.0651 | 0.000 | 3 |
| LiCaBi (mp-569501) | 0.0813 | 0.000 | 3 |
| LiCaSb (mp-16264) | 0.2003 | 0.000 | 3 |
| LiYb2InGe2 (mp-977355) | 0.6581 | 0.000 | 4 |
| KNa4SnSb3 (mp-6758) | 0.6563 | 0.005 | 4 |
| K2BaCdSb2 (mp-863761) | 0.4944 | 0.000 | 4 |
| K2SrCdSb2 (mp-863758) | 0.5222 | 0.000 | 4 |
| LiCa2InGe2 (mp-570850) | 0.6576 | 0.000 | 4 |
| YbH2 (mp-864603) | 0.5169 | 0.000 | 2 |
| CaH2 (mp-23713) | 0.5193 | 0.000 | 2 |
| SrH2 (mp-23714) | 0.5118 | 0.000 | 2 |
| Cs2Se (mp-1011709) | 0.4651 | 0.020 | 2 |
| BaH2 (mp-23715) | 0.5272 | 0.000 | 2 |
| Rb (mp-640416) | 0.7117 | 0.057 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Yb_2 As |
Final Energy/Atom-3.7776 eV |
Corrected Energy-45.3315 eV
-45.3315 eV = -45.3315 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 428103
Submitted by
User remarks:
- Lithium ytterbium arsenide (1/1/1)
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)