material
Pr9Be4O20
ID:
mp-675648
DOI:
10.17188/1282788
Final Magnetic Moment5.000 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 / Atom-3.199 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.108 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. |
Density5.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr2O3 + O2 + BeO |
Band Gap0.022 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 208.1 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 308.9 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 93.4 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 143.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 123.6 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 234.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 239.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 280.1 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 123.6 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 277.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 247.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 247.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 335.0 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 208.1 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 277.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 47.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 69.4 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 308.9 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 123.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 191.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 335.0 |
| GaSe (mp-1943) | <1 0 0> | <1 1 1> | 210.5 |
| GaSe (mp-1943) | <1 1 0> | <0 1 1> | 234.8 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 247.1 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 239.3 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 247.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 143.6 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 308.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 335.0 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 247.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 335.0 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 313.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 47.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 335.0 |
| KCl (mp-23193) | <1 1 0> | <0 1 1> | 234.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 253.7 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 335.0 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 253.7 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 143.6 |
| CdTe (mp-406) | <1 0 0> | <0 1 0> | 308.9 |
| CdTe (mp-406) | <1 1 0> | <0 1 0> | 61.8 |
| CdTe (mp-406) | <1 1 1> | <0 1 0> | 308.9 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 253.7 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 280.1 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 253.7 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 335.0 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 247.1 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 156.5 |
| Te2W (mp-22693) | <1 0 0> | <0 1 0> | 308.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 208.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cs3HgCl5 (mp-27354) | 0.6606 | 0.001 | 3 |
| La2GeS5 (mp-622086) | 0.5980 | 0.000 | 3 |
| Ce2SiS5 (mp-558269) | 0.5970 | 0.052 | 3 |
| La2SiS5 (mp-558724) | 0.5482 | 0.000 | 3 |
| Ba3FeO5 (mp-505787) | 0.6121 | 0.004 | 3 |
| Eu5Si(Cl3O2)2 (mp-669318) | 0.6364 | 0.000 | 4 |
| Ba5Si(Cl3O2)2 (mp-555087) | 0.6159 | 0.000 | 4 |
| SrCaSiO4 (mp-554006) | 0.6317 | 0.019 | 4 |
| K3Gd5(PO4)6 (mp-566293) | 0.4990 | 0.002 | 4 |
| BaLaAlO4 (mp-16934) | 0.6337 | 0.002 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Be_sv O |
Final Energy/Atom-7.5295 eV |
Corrected Energy-262.5204 eV
-262.5204 eV = -248.4746 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)