material
PrC2
ID:
mp-1995
DOI:
10.17188/1195135
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 OrderingUnknown |
Formation Energy / Atom-0.100 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density5.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr2C3 + C |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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 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) | <1 0 0> | <1 1 0> | 71.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.3 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 75.3 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 225.9 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 235.7 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 202.5 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 107.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.1 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 206.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 206.2 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.5 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.3 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 271.9 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 278.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 76.0 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 35.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 165.6 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 143.2 |
| GaN (mp-804) | <1 1 1> | <1 1 1> | 155.4 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 177.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 324.0 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 126.6 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 177.2 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 353.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 107.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 143.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 155.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 303.8 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 225.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.2 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 286.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 179.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 107.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.3 |
| InAs (mp-20305) | <1 1 0> | <1 1 1> | 271.9 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 294.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.5 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 179.0 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.0 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 101.3 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.0 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 271.9 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 126.6 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 177.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 240.9 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 271.0 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 278.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| EuC2 (mp-1018177) | 0.0456 | 0.003 | 2 |
| LaC2 (mp-2367) | 0.0438 | 0.000 | 2 |
| YbC2 (mp-1100) | 0.0267 | 0.052 | 2 |
| NdC2 (mp-2297) | 0.0110 | 0.021 | 2 |
| SmC2 (mp-12764) | 0.0306 | 0.024 | 2 |
| BaSiC (mp-1009828) | 0.5892 | 0.869 | 3 |
| CaHN (mp-34932) | 0.1992 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points59 |
U Values-- |
PseudopotentialsVASP PAW: C Pr_3 |
Final Energy/Atom-7.8433 eV |
Corrected Energy-23.5300 eV
-23.5300 eV = -23.5300 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 56163
- 618637
- 602766
- 618640
- 618647
- 17023
Submitted by
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)