material
Mg3Pa
ID:
mp-978291
DOI:
10.17188/1315903
Final Magnetic Moment1.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.346 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.346 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. |
Density5.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPa + Mg |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 0 0> | 158.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 263.9 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 263.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 223.9 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 274.3 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 263.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 223.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 211.1 |
| KCl (mp-23193) | <1 1 1> | <1 1 1> | 274.3 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 263.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 263.9 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 223.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 211.1 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 149.3 |
| AlN (mp-661) | <0 0 1> | <1 1 0> | 298.6 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 223.9 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 223.9 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 316.7 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 263.9 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 223.9 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 274.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 263.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 211.1 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 263.9 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 223.9 |
| Te2W (mp-22693) | <1 1 0> | <1 1 0> | 223.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 316.7 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 211.1 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 211.1 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 263.9 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 223.9 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 223.9 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 74.6 |
| Ag (mp-124) | <1 1 1> | <1 1 1> | 91.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 274.3 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 263.9 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 263.9 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 158.3 |
| BN (mp-984) | <1 1 0> | <1 1 1> | 274.3 |
| MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 274.3 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 211.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 223.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 263.9 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 263.9 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 263.9 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 211.1 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 74.6 |
| MgO (mp-1265) | <1 1 1> | <1 1 1> | 91.4 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 105.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
| LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
| LiMgSbPt (mp-571584) | 0.0000 | 0.080 | 4 |
| LiMgSnAu (mp-7554) | 0.0000 | 0.063 | 4 |
| LiMgSbPd (mp-10179) | 0.0000 | 0.066 | 4 |
| NdAu3 (mp-975073) | 0.0000 | 0.014 | 2 |
| SmH3 (mp-867857) | 0.0000 | 0.000 | 2 |
| EuCd3 (mp-864634) | 0.0000 | 0.001 | 2 |
| Si3P (mp-972741) | 0.0000 | 0.627 | 2 |
| EuCu (mp-639675) | 0.0000 | 0.029 | 2 |
| PmInNi2 (mp-862922) | 0.0000 | 0.000 | 3 |
| PmInPt2 (mp-862925) | 0.0000 | 0.000 | 3 |
| Ce2MgAl (mp-984682) | 0.0000 | 0.088 | 3 |
| CeYMg2 (mp-866045) | 0.0000 | 0.083 | 3 |
| Lu2GaCu (mp-973996) | 0.0000 | 0.000 | 3 |
| Be (mp-20) | 0.0000 | 0.083 | 1 |
| Nb (mp-75) | 0.0000 | 0.000 | 1 |
| Bi (mp-568610) | 0.0000 | 0.137 | 1 |
| Br (mp-673171) | 0.0000 | 0.616 | 1 |
| I (mp-684663) | 0.0000 | 0.455 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points112 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Pa |
Final Energy/Atom-3.2240 eV |
Corrected Energy-12.8959 eV
-12.8959 eV = -12.8959 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)