material
LiPr(SO4)2
ID:
mp-559719
DOI:
10.17188/1271000
Final Magnetic Moment0.000 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-2.651 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.310 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 289.3 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 286.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 337.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 282.5 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 337.5 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 286.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 241.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 188.3 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 289.3 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 106.8 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 116.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 337.5 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 282.5 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 289.3 |
| Te2W (mp-22693) | <0 1 0> | <0 1 1> | 106.8 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 48.2 |
| LiF (mp-1138) | <1 1 0> | <0 1 1> | 213.6 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 241.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 337.5 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 337.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 289.3 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 106.8 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 241.1 |
| GaSe (mp-1943) | <1 1 1> | <0 0 1> | 241.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 241.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 337.5 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 241.1 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 337.5 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 337.5 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 282.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 106.8 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 282.5 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 188.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 286.0 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 232.5 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 232.5 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 289.3 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 282.5 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 282.5 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 337.5 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 286.0 |
| C (mp-66) | <1 0 0> | <0 0 1> | 337.5 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 192.9 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 337.5 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 337.5 |
| C (mp-66) | <1 1 0> | <0 1 1> | 106.8 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 337.5 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 192.9 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 188.3 |
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 |
|---|---|---|---|
| ThSe2O7 (mp-560863) | 0.7423 | 0.000 | 3 |
| Sn4(PO4)3 (mp-540395) | 0.7450 | 0.091 | 3 |
| P2H12BrN7 (mp-758953) | 0.6805 | 0.008 | 4 |
| La2Te3MoO12 (mp-565440) | 0.6819 | 0.000 | 4 |
| NaPr(SeO4)2 (mp-560898) | 0.7413 | 0.000 | 4 |
| LiSn4(PO4)3 (mp-673101) | 0.6724 | 0.039 | 4 |
| Ba2V2ZnO8 (mp-565665) | 0.7400 | 0.003 | 4 |
| NdH4S2NO8 (mp-774927) | 0.6613 | 0.000 | 5 |
| EuH4S2NO8 (mp-774926) | 0.4284 | 0.226 | 5 |
| KPHNO2 (mp-23942) | 0.7049 | 0.000 | 5 |
| K3Sn2S3ClO12 (mp-42091) | 0.7281 | 0.000 | 5 |
| NaSnPHO4F (mp-766448) | 0.6154 | 0.015 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Pr_3 S O |
Final Energy/Atom-6.6176 eV |
Corrected Energy-345.4234 eV
-345.4234 eV = -317.6424 eV (uncorrected energy) - 27.7810 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 200311
Submitted by
User remarks:
- Lithium praseodymium sulfate
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)