material
MgTl3
ID:
mp-978262
DOI:
10.17188/1315878
Final Magnetic Moment0.001 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 / Atom0.027 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density9.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTl + Tl |
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 |
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
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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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 163.9 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 155.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 155.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 163.9 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.9 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 193.8 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 204.8 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 116.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 282.0 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 268.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 193.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.1 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 116.3 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 232.6 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 245.8 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 116.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 286.8 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 204.8 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 201.4 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 122.9 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 348.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 134.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 163.9 |
| GaSe (mp-1943) | <1 0 0> | <1 0 0> | 271.4 |
| GaSe (mp-1943) | <1 1 0> | <1 1 1> | 236.0 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 193.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 282.0 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 286.8 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 348.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 282.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 116.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 310.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.8 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 232.6 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 310.1 |
| BN (mp-984) | <1 1 0> | <1 1 1> | 236.0 |
| BN (mp-984) | <1 1 1> | <1 0 1> | 282.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 201.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 134.3 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 310.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 193.8 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 271.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 163.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.2421 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.1770 | 0.118 | 4 |
| CrFeCoNi (mp-1096923) | 0.3767 | 0.193 | 4 |
| HgPd3 (mp-977129) | 0.0182 | 0.024 | 2 |
| Sc3In (mp-908953) | 0.0194 | 0.000 | 2 |
| Mg3Tl (mp-864938) | 0.0199 | 0.000 | 2 |
| MgAu3 (mp-864935) | 0.0167 | 0.006 | 2 |
| LiMg3 (mp-1094602) | 0.0200 | 0.026 | 2 |
| Eu (mp-21462) | 0.0436 | 0.046 | 1 |
| Yb (mp-141) | 0.0434 | 0.014 | 1 |
| Co (mp-54) | 0.0437 | 0.000 | 1 |
| Cs (mp-11832) | 0.0439 | 0.035 | 1 |
| Ca (mp-132) | 0.0434 | 0.000 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Tl_d |
Final Energy/Atom-2.1433 eV |
Corrected Energy-17.1466 eV
-17.1466 eV = -17.1466 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)