material
Ba10LiW7O30
ID:
mp-773964
DOI:
10.17188/1302241
Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.713 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density6.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa5Li2(WO5)3 + BaWO4 + Ba2WO5 + W |
Band Gap1.632 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | 210.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 271.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 241.0 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 241.0 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 210.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 271.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 271.1 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 241.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.4 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 331.4 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 361.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 241.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 361.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 150.2 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.5 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.9 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 241.0 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 210.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 331.4 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 30.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 241.0 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 361.5 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 210.9 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 210.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 271.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.4 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 120.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.5 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.4 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 271.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 241.0 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 361.5 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 271.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 271.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 210.9 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 90.4 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 271.1 |
| C (mp-66) | <1 0 0> | <0 0 1> | 150.6 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 241.0 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 271.1 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 180.7 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 210.9 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 147.1 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 241.0 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 120.5 |
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 |
|---|---|---|---|
| Ba8Nb7O24 (mp-780569) | 0.5025 | 0.029 | 3 |
| Ba4Nb3O12 (mp-774719) | 0.5973 | 0.052 | 3 |
| Ba5Ta4O15 (mp-504554) | 0.6431 | 0.000 | 3 |
| Ba5Nb4O15 (mp-3563) | 0.6529 | 0.000 | 3 |
| Ba8Ta7O24 (mp-773073) | 0.4984 | 0.041 | 3 |
| Ba8Nb6CoO24 (mp-640790) | 0.6934 | 0.000 | 4 |
| Ba5Li2(WO5)3 (mp-566745) | 0.5891 | 0.000 | 4 |
| Ba8Re2(WO8)3 (mp-654327) | 0.6104 | 0.048 | 4 |
| Ba4LiTa3O12 (mp-16792) | 0.7117 | 0.000 | 4 |
| Ba4LiNb3O12 (mp-18274) | 0.7061 | 0.000 | 4 |
| Ba3La3Mn2(WO6)3 (mp-705482) | 0.6913 | 0.112 | 5 |
| Ba4La2Ti3Nb2O18 (mp-684815) | 0.7010 | 0.042 | 5 |
| Ba3LaIn(WO6)2 (mp-705477) | 0.7396 | 0.066 | 5 |
| Ba3La3Ti4NbO18 (mp-677222) | 0.6918 | 0.067 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ba_sv Li_sv W_pv O |
Final Energy/Atom-7.0552 eV |
Corrected Energy-390.1740 eV
-390.1740 eV = -338.6483 eV (uncorrected energy) - 30.4570 eV (MP Advanced Correction) - 21.0687 eV (MP Anion 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)