material
MgTi3Pb5WO15
ID:
mp-694933
DOI:
10.17188/1284731
Final Magnetic Moment0.016 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-2.464 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density8.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiPbO3 + MgPb2WO6 |
Band Gap1.883 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Electronic Structure
Band Structure and Density of States
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%)
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> | 290.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 193.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 258.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 226.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 290.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 161.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 161.6 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 258.6 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 117.6 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 161.6 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 226.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 113.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.6 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 161.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 226.1 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 290.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 113.1 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 113.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 323.2 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 323.2 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 258.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.3 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 117.6 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 113.1 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 355.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 161.6 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 258.6 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 193.9 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 97.0 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 258.6 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 323.2 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 161.6 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 32.3 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 161.6 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 113.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 290.9 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 129.3 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 32.3 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 226.1 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 226.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 290.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 290.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 97.0 |
| C (mp-66) | <1 0 0> | <0 0 1> | 64.6 |
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 |
|---|---|---|---|
| KCuF3 (mp-3682) | 0.1905 | 0.000 | 3 |
| Fe(NF2)3 (mp-1079464) | 0.2027 | 1.328 | 3 |
| RbAgF3 (mp-7767) | 0.1878 | 0.000 | 3 |
| Ti(NF2)3 (mp-1080110) | 0.2012 | 1.444 | 3 |
| Co(IN2)3 (mp-1084766) | 0.2015 | 2.051 | 3 |
| La8Al7InO24 (mp-997589) | 0.1470 | 0.060 | 4 |
| La8Al7BO24 (mp-997588) | 0.1569 | 0.119 | 4 |
| Ba10Ta10(N3O7)3 (mp-40160) | 0.1635 | 0.016 | 4 |
| Ba4Na(BiO4)3 (mp-559352) | 0.1514 | 0.000 | 4 |
| Ba3MnNb2O9 (mp-638406) | 0.1646 | 0.000 | 4 |
| Ca3Sb2 (mp-1013546) | 0.2648 | 0.421 | 2 |
| Ba3Sb2 (mp-1013582) | 0.2648 | 0.409 | 2 |
| Ca3Bi2 (mp-1013735) | 0.2648 | 0.363 | 2 |
| Sr3Sb2 (mp-1013583) | 0.2648 | 0.378 | 2 |
| Mn4N (mp-505622) | 0.2648 | 0.000 | 2 |
| Ba2Sr6Co3Cu5O24 (mp-1076264) | 0.1481 | 0.108 | 5 |
| Sr6Ca2Fe7CoO24 (mp-1076399) | 0.1253 | 0.019 | 5 |
| K4Na4Mo7WO24 (mp-1076546) | 0.1151 | 0.081 | 5 |
| K4Na4MoW7O24 (mp-1076685) | 0.1402 | 0.014 | 5 |
| K4Na4NbW7O24 (mp-1076751) | 0.1216 | 0.013 | 5 |
| Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6539 | 0.065 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Ti_pv Pb_d W_pv O |
Final Energy/Atom-7.1093 eV |
Corrected Energy-385.2334 eV
-385.2334 eV = -355.4627 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 8.7020 eV (MP Advanced Correction)
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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)