material
LuP5
ID:
mp-9853
DOI:
10.17188/1316664
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 OrderingNon-magnetic |
Formation Energy / Atom-0.510 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLuP + P |
Band Gap0.188 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/m [11] |
Hall-P 2yb |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
|---|---|---|---|
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 355.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 222.6 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 222.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 203.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 279.1 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 156.9 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 228.3 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 222.6 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 49.4 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 277.6 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 279.1 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 279.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 148.2 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 246.9 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 246.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 179.0 |
| Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 324.1 |
| Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 298.3 |
| Te2W (mp-22693) | <1 1 1> | <0 1 0> | 228.3 |
| AlN (mp-661) | <0 0 1> | <1 1 0> | 277.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 45.7 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 304.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 183.0 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 228.3 |
| AlN (mp-661) | <1 1 1> | <1 1 -1> | 194.5 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 209.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 222.6 |
| TePb (mp-19717) | <1 0 0> | <1 0 -1> | 298.3 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 59.7 |
| TePb (mp-19717) | <1 1 1> | <1 0 0> | 148.2 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 355.2 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 222.6 |
| GaAs (mp-2534) | <1 1 1> | <1 0 1> | 222.6 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 98.8 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 274.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 119.3 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 228.3 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 279.1 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 304.4 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 126.8 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 166.6 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 228.7 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 148.2 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 152.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 177.6 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 355.2 |
| GaSe (mp-1943) | <1 0 0> | <1 1 0> | 277.6 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 261.5 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.2 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 104.6 |
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 |
|---|---|---|---|
| CaThBr6 (mp-29015) | 0.5669 | 0.053 | 3 |
| SrThBr6 (mp-29016) | 0.6383 | 0.050 | 3 |
| PbIBr (mp-571465) | 0.7346 | 0.037 | 3 |
| BaThBr6 (mp-570615) | 0.6999 | 0.061 | 3 |
| TmP5 (mp-9852) | 0.0271 | 0.012 | 2 |
| HoP5 (mp-9851) | 0.0601 | 0.004 | 2 |
| DyP5 (mp-9850) | 0.0781 | 0.000 | 2 |
| GdP5 (mp-680742) | 0.1425 | 0.000 | 2 |
| YP5 (mp-9854) | 0.0815 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Lu_3 |
Final Energy/Atom-5.7684 eV |
Corrected Energy-69.2207 eV
-69.2207 eV = -69.2207 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 409187
Submitted by
User remarks:
- High pressure experimental phase
- Lutetium phosphide (1/5)
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)