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-2.927 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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 ToRbNd(PO3)4 |
Band Gap5.449 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 |
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%)
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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 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Bi(PO3)4 (mp-673020) | 0.2171 | 0.040 | 3 |
Bi(PO3)4 (mp-25906) | 0.2970 | 0.037 | 3 |
Bi(PO3)4 (mp-504355) | 0.3205 | 0.031 | 3 |
Zr(PO3)4 (mp-557909) | 0.3261 | 0.000 | 3 |
YbP5O14 (mp-12210) | 0.3273 | 0.000 | 3 |
KDy(PO3)4 (mp-543036) | 0.1444 | 0.008 | 4 |
KGd(PO3)4 (mp-559799) | 0.1060 | 0.005 | 4 |
RbTb(PO3)4 (mp-555727) | 0.1449 | 0.000 | 4 |
RbGd(PO3)4 (mp-561138) | 0.1064 | 0.000 | 4 |
RbEu(PO3)4 (mp-1019728) | 0.0992 | 0.226 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.7249 | 0.851 | 5 |
CaBePO4F (mp-6899) | 0.6980 | 0.006 | 5 |
GdP4H4NO12 (mp-560412) | 0.4814 | 0.005 | 5 |
RbPrP3HO10 (mp-601292) | 0.4324 | 0.035 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.5911 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Nd_3 P O |
Final Energy/Atom-7.2796 eV |
Corrected Energy-557.1101 eV
Uncorrected energy = -524.1341 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -557.1101 eV
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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)