material
PmCl2
ID:
mp-863657
DOI:
10.17188/1309859
Final Magnetic Moment0.002 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-2.335 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPmCl3 + Pm |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Electronic Structure
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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) | <1 0 1> | <1 0 1> | 225.8 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 304.4 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 251.1 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 329.8 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 107.6 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 228.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 228.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 126.8 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.5 |
| GaAs (mp-2534) | <1 1 1> | <1 1 0> | 287.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.7 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 107.6 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 177.6 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 215.3 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 322.9 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 251.1 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 179.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 107.6 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 253.7 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.7 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 322.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 279.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 225.8 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 126.8 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 107.6 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 126.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 201.7 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.5 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 287.0 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 126.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 252.2 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 126.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 71.8 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 50.7 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 151.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 228.3 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 225.8 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 143.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 126.8 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 309.5 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 177.6 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 177.6 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 251.1 |
| YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 252.2 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 177.6 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 107.6 |
| Te2W (mp-22693) | <1 0 0> | <1 1 1> | 185.7 |
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 |
|---|---|---|---|
| BaCa2I6 (mp-753716) | 0.6900 | 0.096 | 3 |
| Ba2SrI6 (mp-752450) | 0.5589 | 0.098 | 3 |
| KTlO (mp-27716) | 0.6082 | 0.000 | 3 |
| BaSr2I6 (mp-755954) | 0.6708 | 0.050 | 3 |
| Na(ScI3)2 (mp-36235) | 0.7171 | 0.000 | 3 |
| NdCl2 (mp-973953) | 0.0262 | 0.091 | 2 |
| ErCl2 (mp-861968) | 0.0134 | 0.132 | 2 |
| HoCl2 (mp-864641) | 0.0057 | 0.116 | 2 |
| DyBr2 (mp-864986) | 0.0283 | 0.125 | 2 |
| SmCl2 (mp-867134) | 0.0196 | 0.032 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pm_3 Cl |
Final Energy/Atom-4.7529 eV |
Corrected Energy-28.5173 eV
-28.5173 eV = -28.5173 eV (uncorrected energy)
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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)