Tags: Lead dipotassium catena-phosphate(V)

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
Formation Energy / Atom
-2.614 eV

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

Energy Above Hull / Atom
0.000 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.

3.49 g/cm3

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

Decomposes To
Band Gap
5.156 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
Pbca [61]
-P 2ac 2ab
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • 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:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.


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]
TePb (mp-19717) <1 1 1> <0 0 1> 146.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 146.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 146.1
Up to 50 entries displayed.
minimal coincident interface area.


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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
K2CrSO7 (mp-565687) 4 0.4561
BaAg(PO3)3 (mp-10070) 4 0.4467
K3B(SO4)3 (mp-1019789) 4 0.4139
LiSn(PO3)3 (mp-684503) 4 0.4237
LiCr(PO3)3 (mp-779084) 4 0.4354
SeO3 (mp-27519) 2 0.7592
Se2O5 (mp-27358) 2 0.7507
SO3 (mp-2414) 2 0.7525
P4O9 (mp-541846) 2 0.7594
H34C19 (mp-30168) 2 0.7414
V2Pb2O7 (mp-25796) 3 0.5390
MoAs2O7 (mp-505127) 3 0.5269
TlPO3 (mp-27144) 3 0.5327
TlPO3 (mp-556932) 3 0.3803
K2S5O16 (mp-27792) 3 0.4236
RbZnSClO4 (mp-559540) 5 0.6124
RbPrP3HO10 (mp-601292) 5 0.5996
CsS2N(O2F)2 (mp-541750) 5 0.5587
LiAlH16(CN)4 (mp-698470) 5 0.5659
KHo2Cu(MoO4)4 (mp-699660) 5 0.6111
B (mp-632401) 1 1.3846
S (mp-655141) 1 1.1173
Si (mp-644693) 1 1.3812
Si (mp-676011) 1 1.2327
S (mp-608100) 1 1.0564
CsC2S2N(O2F3)2 (mp-573066) 6 0.6729
KC2S2N(O2F3)2 (mp-6902) 6 0.6277
VP2C4N3(ClF6)2 (mp-693133) 6 0.7166
NaCaBeSi2O6F (mp-560721) 6 0.7367
CdSi3PH27C9Br2 (mp-604998) 6 0.7179
H16AuC6S2N4ClO4 (mp-705526) 7 0.9800
SiPH18C6INCl (mp-738707) 7 0.9083
Cu3As4H18C8I3(NO2)2 (mp-542554) 7 1.0050
CsCu3As8H24C8(IO2)4 (mp-605196) 7 0.9477
PH6C2S2N(ClO2)2 (mp-555563) 7 0.9745
NaCa3UH16C3SO25F (mp-707264) 8 1.3302
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.5609
FeP2H24C8S4NClO4 (mp-744839) 8 0.9838
CoP2H24C8S4NClO4 (mp-746679) 8 0.9294
GaCoPH18C9NCl2O3 (mp-605176) 8 1.2039
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: K_sv P Pb_d O
Final Energy/Atom
-6.7359 eV
Corrected Energy
-1091.2815 eV
-1091.2815 eV = -1023.8616 eV (uncorrected energy) - 67.4198 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
  • 856

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)