material
Pr3U(ClO2)3
ID:
mp-556183
DOI:
10.17188/1269215
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-3.504 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density6.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUO3 + PrClO |
Band Gap1.428 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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%)
X-Ray Absorption Spectra
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Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
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 1> | 284.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 235.2 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 213.5 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 92.5 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 266.9 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 213.5 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 242.5 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 213.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 277.4 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 277.4 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.2 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 235.2 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 53.4 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 266.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 92.5 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 266.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 277.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 266.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 320.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 92.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 235.2 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 277.4 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 266.9 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 92.5 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 266.9 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.9 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.4 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 53.4 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 160.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 92.5 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 266.9 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 277.4 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 277.4 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 313.6 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 53.4 |
| Al (mp-134) | <1 1 1> | <1 1 0> | 277.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 320.3 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 235.2 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 320.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 106.8 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 92.5 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 184.9 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 277.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 313.6 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 160.2 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 92.5 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 266.9 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 213.5 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 266.9 |
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 |
|---|---|---|---|
| La3U(ClO2)3 (mp-554303) | 0.0926 | 0.000 | 4 |
| Nd3U(ClO2)3 (mp-558533) | 0.0399 | 0.014 | 4 |
| Ce3Ta(ClO2)3 (mp-558609) | 0.2389 | 0.000 | 4 |
| Pr3W(ClO2)3 (mp-566060) | 0.2994 | 0.000 | 4 |
| La3W(ClO2)3 (mp-25727) | 0.3135 | 0.000 | 4 |
| La3CrW(SO2)3 (mp-866745) | 0.7257 | 0.118 | 5 |
| La2ThTa(ClO2)3 (mp-706869) | 0.4287 | 0.065 | 5 |
| La3MnW(SO2)3 (mp-866746) | 0.7104 | 0.254 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 U Cl O |
Final Energy/Atom-7.7251 eV |
Corrected Energy-209.2790 eV
-209.2790 eV = -200.8515 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 73202
Submitted by
User remarks:
- Tripraseodymium hexaoxotrichlorouranate
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)