material

RbPH4O5
ID:

mp-703312
DOI:

10.17188/1285612

Tags: Rubidium diteuteriophosphate(V) dideuteriohydrate

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.992 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.018 eV

The 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.

Density
2.49 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
RbP(HO2)2 + H2O
Band Gap
5.200 eV

In 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.

Space Group

Hermann Mauguin
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
CeO2 (mp-20194) <1 1 1> <1 0 1> 105.0
BaF2 (mp-1029) <1 1 1> <1 0 1> 210.0
KCl (mp-23193) <1 1 1> <1 0 1> 210.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 172.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 224.9
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 247.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 224.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 224.9
CdS (mp-672) <1 0 1> <1 0 -1> 165.3
CdS (mp-672) <1 1 1> <0 1 0> 204.6
Te2W (mp-22693) <0 0 1> <0 0 1> 287.4
Te2W (mp-22693) <0 1 0> <1 0 -1> 165.3
Te2W (mp-22693) <1 0 0> <1 0 0> 299.9
YVO4 (mp-19133) <0 0 1> <0 1 1> 267.5
Ag (mp-124) <1 1 0> <0 1 0> 272.7
Ag (mp-124) <1 1 1> <1 0 1> 210.0
GaSe (mp-1943) <1 0 1> <0 0 1> 287.4
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 210.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 299.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 287.4
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 272.7
TeO2 (mp-2125) <1 0 0> <0 0 1> 287.4
TeO2 (mp-2125) <1 1 0> <0 0 1> 287.4
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 210.0
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 229.9
MgO (mp-1265) <1 1 0> <0 1 1> 178.4
MgO (mp-1265) <1 1 1> <1 0 -1> 247.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 149.9
AlN (mp-661) <1 0 0> <0 0 1> 229.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 172.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 1> 210.0
C (mp-66) <1 0 0> <0 1 0> 204.6
C (mp-66) <1 1 0> <1 1 -1> 107.1
GaN (mp-804) <1 0 0> <1 0 0> 149.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 172.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 224.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 224.9
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 247.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 224.9
Mg (mp-153) <1 0 0> <1 0 0> 149.9
InAs (mp-20305) <1 1 0> <1 1 -1> 107.1
InAs (mp-20305) <1 1 1> <1 0 1> 210.0
CdS (mp-672) <1 1 0> <0 1 0> 204.6
LiF (mp-1138) <1 1 0> <0 0 1> 287.4
Te2W (mp-22693) <1 1 0> <0 0 1> 114.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 229.9
YVO4 (mp-19133) <1 0 1> <0 0 1> 287.4
Te2Mo (mp-602) <0 0 1> <1 0 1> 210.0
Te2Mo (mp-602) <1 0 0> <1 0 -1> 165.3
Te2Mo (mp-602) <1 0 1> <0 1 1> 267.5
Up to 50 entries displayed.
†minimal coincident interface area.

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
SbH3SO6 (mp-720857) 0.4015 0.005 4
Na2PH5O6 (mp-698223) 0.5674 0.038 4
BaP2(HO2)4 (mp-706543) 0.4866 0.057 4
Li2H4(SO4)3 (mp-720254) 0.5124 0.000 4
RbH3(SO4)2 (mp-733612) 0.5546 0.000 4
NaH9O5 (mp-625483) 0.6976 0.053 3
PH3O4 (mp-626464) 0.6380 0.024 3
As3HO6 (mp-626378) 0.6360 0.000 3
ReH3O5 (mp-626829) 0.7055 0.074 3
HClO4 (mp-706301) 0.5885 0.018 3
PH8C2NO4 (mp-557521) 0.6328 0.084 5
PH6CNO3 (mp-542745) 0.6226 0.075 5
KPH3O4F (mp-24214) 0.6317 0.002 5
KPHO3F (mp-758619) 0.6493 0.000 5
KPH3O4F (mp-761185) 0.6161 0.000 5
KLiH4S2(NO3)2 (mp-699460) 0.7094 0.053 6
KP2H8SN7O2 (mp-707368) 0.7289 0.071 6
PH8C2SNO2 (mp-561476) 0.6889 0.120 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Rb_sv P H O
Final Energy/Atom
-5.6739 eV
Corrected Energy
-263.6982 eV
-263.6982 eV = -249.6524 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 56811
  • 56812
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)