material
RbNd(PO3)4
ID:
mp-540611
DOI:
10.17188/1264477
Final Magnetic Moment-0.000 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-2.937 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.452 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 |
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:
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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] |
|---|---|---|---|
| GaN (mp-804) | <1 1 0> | <0 0 1> | 292.9 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 119.8 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 102.2 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 292.9 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 119.8 |
| AlN (mp-661) | <0 0 1> | <1 0 -1> | 102.2 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 292.9 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 119.8 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.9 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 204.5 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 292.9 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 119.8 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 292.9 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 292.9 |
| SiC (mp-7631) | <1 1 0> | <1 0 0> | 239.6 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 292.9 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 292.9 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 292.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 292.9 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 119.8 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 292.9 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 193.2 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 102.2 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 239.6 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 227.7 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 227.7 |
| LaF3 (mp-905) | <1 0 1> | <0 0 1> | 292.9 |
| SiC (mp-11714) | <1 0 1> | <1 0 1> | 193.2 |
| Si (mp-149) | <1 0 0> | <0 0 1> | 292.9 |
| C (mp-48) | <0 0 1> | <0 0 1> | 195.3 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 292.9 |
| ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 292.9 |
| YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 119.8 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 97.6 |
| YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 97.6 |
| YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 193.2 |
| SiC (mp-8062) | <1 1 0> | <1 0 0> | 239.6 |
| CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 239.6 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 292.9 |
| MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 119.8 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 292.9 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 195.3 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 292.9 |
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 |
|---|---|---|---|
| KGd(PO3)4 (mp-559799) | 0.1606 | 0.001 | 4 |
| RbGd(PO3)4 (mp-561138) | 0.1300 | 0.000 | 4 |
| KDy(PO3)4 (mp-543036) | 0.1565 | 0.007 | 4 |
| NdTl(PO3)4 (mp-540742) | 0.1332 | 0.000 | 4 |
| EuRb(PO3)4 (mp-1019728) | 0.0676 | 0.000 | 4 |
| Zr(PO3)4 (mp-557909) | 0.4083 | 0.000 | 3 |
| Ce(PO3)4 (mp-1019593) | 0.4625 | 0.000 | 3 |
| DyP5O14 (mp-554583) | 0.4607 | 0.000 | 3 |
| YP5O14 (mp-556335) | 0.4646 | 0.000 | 3 |
| Bi(PO3)4 (mp-673020) | 0.3012 | 0.029 | 3 |
| KGd2Cu(MoO4)4 (mp-698120) | 0.5540 | 0.018 | 5 |
| SrZnP2(HO4)2 (mp-697018) | 0.5350 | 0.850 | 5 |
| LiNd2Tl(MoO4)4 (mp-630880) | 0.5388 | 0.007 | 5 |
| KLiNd2(MoO4)4 (mp-636225) | 0.5582 | 0.000 | 5 |
| KHo2Cu(MoO4)4 (mp-699660) | 0.5438 | 0.011 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Rb_sv P O |
Final Energy/Atom-7.2783 eV |
Corrected Energy-557.7507 eV
-557.7507 eV = -524.0408 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 10019
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)