material
YbMg2
ID:
mp-2096
DOI:
10.17188/1196149
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 OrderingUnknown |
Formation Energy / Atom-0.106 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. |
Density4.36 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.
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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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.8 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 33.8 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 62.3 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 70.9 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 108.0 |
| AlN (mp-661) | <1 1 1> | <1 1 1> | 113.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 236.8 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 169.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 270.6 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 270.6 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 70.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 187.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 135.3 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 169.1 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 236.8 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 212.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.0 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 283.7 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 304.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 169.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 108.0 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 215.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 270.6 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.6 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 249.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 135.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 249.3 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 283.7 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 249.3 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 215.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 283.7 |
| Te2W (mp-22693) | <1 0 0> | <1 0 1> | 283.7 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 311.7 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 135.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 62.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 236.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 33.8 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 169.1 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 187.0 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 215.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 311.7 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.8 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 135.3 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 283.7 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 311.7 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 304.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 135.3 |
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 |
|---|---|---|---|
| ZrCr2 (mp-1919) | 0.0554 | 0.017 | 2 |
| HfCr2 (mp-569624) | 0.0739 | 0.018 | 2 |
| CdCu2 (mp-16775) | 0.0531 | 0.012 | 2 |
| CaMg2 (mp-2432) | 0.0161 | 0.000 | 2 |
| TiCr2 (mp-1589) | 0.0731 | 0.016 | 2 |
| Sc2Al3Ru (mp-10911) | 0.1647 | 0.000 | 3 |
| Zr2Fe3Si (mp-16336) | 0.1296 | 0.000 | 3 |
| Na2LiAu3 (mp-12815) | 0.1726 | 0.000 | 3 |
| Mn2Co3Ge (mp-22702) | 0.1594 | 0.128 | 3 |
| Mg2SiCu3 (mp-10746) | 0.1253 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points21 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Yb_2 |
Final Energy/Atom-1.6784 eV |
Corrected Energy-20.1406 eV
-20.1406 eV = -20.1406 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 55552
- 412666
- 104895
- 162567
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)