Tags: Lutetium tris(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
-3.056 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.

3.46 g/cm3

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

Decomposes To
Band Gap
5.675 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
R3 [148]
-R 3
Point Group
Crystal System

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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.


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 similarity distance measure: Documentation.
material # of elements distance
LiCr(PO3)4 (mp-31743) 4 0.1627
LiFe(PO3)4 (mp-31784) 4 0.1641
LiV(PO3)4 (mp-32507) 4 0.1553
LiCr(PO3)4 (mp-540423) 4 0.1607
MnV(P2O7)2 (mp-774043) 4 0.1465
Cr5O12 (mp-773920) 2 0.3005
V5O12 (mp-778252) 2 0.2589
V5O12 (mp-776915) 2 0.2633
As2O5 (mp-1788) 2 0.3615
Nb2O5 (mp-776896) 2 0.2692
Cr(PO3)3 (mp-541532) 3 0.0881
Gd(PO3)3 (mp-579125) 3 0.1036
Al(PO3)3 (mp-540549) 3 0.0990
Y(PO3)3 (mp-554423) 3 0.0475
Yb(PO3)3 (mp-583593) 3 0.0884
VH20S2(NO7)2 (mp-25725) 5 0.2297
CsGaP3HO10 (mp-703308) 5 0.1860
MgCr3Se3(SO8)3 (mp-773999) 5 0.2079
MgCr3Se2(SO6)4 (mp-769544) 5 0.2156
CoH20S2(NO7)2 (mp-542659) 5 0.2353
B (mp-22046) 1 1.1098
S (mp-655141) 1 1.0233
O2 (mp-560602) 1 1.2951
Si (mp-676011) 1 1.2177
S (mp-608100) 1 1.1676
CsAlBP2HO9 (mp-542129) 6 0.3947
K3Na3TeP6(HO4)6 (mp-720804) 6 0.3391
RbAlBP2HO9 (mp-542130) 6 0.3996
AlZnH16N(OF)6 (mp-773079) 6 0.3984
AlNiH16N(OF)6 (mp-773587) 6 0.3724
Ca2Al2FeSi4BHO16 (mp-540713) 7 0.6720
NaAgH16C4S4(NO5)2 (mp-605018) 7 0.6616
SbTe6H12C4N(OF5)6 (mp-709549) 7 0.6536
Ca2AlH8S2Cl(O6F)2 (mp-643446) 7 0.5804
Al2P2H8C2NO8F (mp-708964) 7 0.5302
NaCa3UH16C3SO25F (mp-707264) 8 1.1923
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 0.9660
FeP2H24C8S4NClO4 (mp-744839) 8 1.1789
CoP2H24C8S4NClO4 (mp-746679) 8 1.0583
GaCoPH18C9NCl2O3 (mp-605176) 8 1.1820
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
Final Energy/Atom
-7.5820 eV
Corrected Energy
-839.0914 eV
-839.0914 eV = -788.5265 eV (uncorrected energy) - 50.5649 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 260036

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)