material
TmMg2
ID:
mp-981212
DOI:
10.17188/1316313
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-0.047 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density4.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTmMg2 |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 231.3 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 318.0 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 260.2 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 260.2 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 234.7 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 264.0 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 203.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 86.7 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 164.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.2 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 118.6 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 84.7 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 318.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 186.3 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 260.2 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 86.7 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 117.2 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.3 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 374.9 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 152.4 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 112.6 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 322.7 |
| LiF (mp-1138) | <1 1 0> | <1 1 1> | 187.7 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 220.2 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 169.4 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 101.6 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 101.6 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 234.7 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 304.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 164.0 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 152.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 338.7 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.2 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.3 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 144.6 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 16.9 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 152.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 281.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 264.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 262.8 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.2 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 58.7 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 186.3 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 300.4 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 254.0 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 281.2 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 260.2 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Co2Ge (mp-1667) | 0.0702 | 0.052 | 2 |
| Y2In (mp-21294) | 0.0686 | 0.000 | 2 |
| Sc2Al (mp-11220) | 0.0610 | 0.000 | 2 |
| Fe2Ge (mp-568258) | 0.0716 | 0.337 | 2 |
| ThRh2 (mp-568337) | 0.0626 | 0.000 | 2 |
| MnAlPt (mp-10892) | 0.0625 | 0.057 | 3 |
| CoNiSb (mp-1025009) | 0.1064 | 0.217 | 3 |
| CrCoGe (mp-10394) | 0.1111 | 0.065 | 3 |
| MnCoGe (mp-20565) | 0.0606 | 0.012 | 3 |
| TiGaPt (mp-22662) | 0.0851 | 0.000 | 3 |
| Ti (mp-72) | 0.1725 | 0.000 | 1 |
| Hf (mp-1009460) | 0.1873 | 0.041 | 1 |
| Hg (mp-10861) | 0.5849 | 0.003 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points97 |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Mg_pv |
Final Energy/Atom-2.6029 eV |
Corrected Energy-7.8086 eV
-7.8086 eV = -7.8086 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)