material
Gd5(AsO6)2
ID:
mp-757215
DOI:
10.17188/1290741
Final Magnetic Moment20.834 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.171 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density7.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd3As5O12 + GdAsO4 + Gd2O3 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 307.4 |
| AlN (mp-661) | <0 0 1> | <1 1 -1> | 229.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 219.5 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 196.1 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 307.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 148.1 |
| GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 229.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 222.1 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 351.3 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 219.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 175.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 307.4 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 307.4 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 222.1 |
| KCl (mp-23193) | <1 1 0> | <1 0 -1> | 222.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 307.4 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 219.5 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 222.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 229.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 148.1 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 219.5 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 307.4 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 263.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 -1> | 148.1 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 219.5 |
| LiF (mp-1138) | <1 1 1> | <1 0 1> | 290.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 222.1 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 290.0 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 219.5 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 219.5 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 222.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 307.4 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 74.0 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 307.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 351.3 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 307.4 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 290.0 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 175.4 |
| BN (mp-984) | <1 0 1> | <1 1 1> | 261.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 261.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 219.5 |
| TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 294.2 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 219.5 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 175.6 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 307.4 |
| TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 261.0 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 96.7 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 96.7 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 175.6 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 175.6 |
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 |
|---|---|---|---|
| Tb5(RuO6)2 (mp-677244) | 0.2925 | 0.000 | 3 |
| Ho5(ReO6)2 (mp-29937) | 0.5244 | 0.000 | 3 |
| Y5(ReO6)2 (mp-675733) | 0.5119 | 0.000 | 3 |
| Pr5(RuO6)2 (mp-558974) | 0.2867 | 0.000 | 3 |
| Y5(MoO6)2 (mp-18821) | 0.5093 | 0.011 | 3 |
| LiFe6O7F5 (mp-781706) | 0.7405 | 0.078 | 4 |
| LiV6O7F5 (mp-765863) | 0.7282 | 0.053 | 4 |
| Li3V4O5F7 (mp-765451) | 0.7186 | 0.080 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd As O |
Final Energy/Atom-10.0471 eV |
Corrected Energy-199.3220 eV
-199.3220 eV = -190.8946 eV (uncorrected energy) - 8.4275 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)