Tags: Tetraytterbium tris(catena-phosphate(V))

Material Details

Final Magnetic Moment
7.470 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
-2.762 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.

3.21 g/cm3

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

Decomposes To
Band Gap
5.839 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
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%)


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
Mn7P12WO48 (mp-851021) 4 0.3450
Nb2Co(P2O7)3 (mp-652471) 4 0.3020
ZrFe(PO4)3 (mp-769438) 4 0.3591
Mn7Cr(PO4)12 (mp-778074) 4 0.3693
Mn7Sn(PO4)12 (mp-778765) 4 0.3728
Cr5O12 (mp-773920) 2 0.4981
Cr3O8 (mp-715561) 2 0.7573
V5O12 (mp-778252) 2 0.5394
V5O12 (mp-776915) 2 0.6476
Nb2O5 (mp-776896) 2 0.6515
Gd(PO3)3 (mp-579125) 3 0.2514
Y(PO3)3 (mp-1020797) 3 0.2908
Y(PO3)3 (mp-554423) 3 0.1175
Lu(PO3)3 (mp-557585) 3 0.1443
P3RuO9 (mp-558399) 3 0.2576
KTi3Si2P6O25 (mp-541317) 5 0.5147
YbK2Sn(PO4)3 (mp-677714) 5 0.4869
MgCr3Se3(SO8)3 (mp-773999) 5 0.5617
MgCr3Se2(SO6)4 (mp-769544) 5 0.5829
VCrP2(O4F)2 (mp-765139) 5 0.5836
B (mp-22046) 1 2.0106
S (mp-655141) 1 1.9457
Ga (mp-567540) 1 2.0557
Si (mp-676011) 1 1.9722
S (mp-608100) 1 1.9951
LiMgCr3Se2(SO6)4 (mp-769552) 6 0.9458
K3Na3TeP6(HO4)6 (mp-720804) 6 0.8950
RbScBP2HO9 (mp-23809) 6 0.9223
Zr12Si2Bi2P16PbO72 (mp-693759) 6 0.7499
AlNiH16N(OF)6 (mp-773587) 6 0.9329
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.1614
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.1553
SbTe6H12C4N(OF5)6 (mp-709549) 7 0.9806
Al2P2H8C2NO8F (mp-708964) 7 0.9756
Na2Ca4ZrNbSi4O17F (mp-6903) 7 1.1631
NaCa3UH16C3SO25F (mp-707264) 8 2.0502
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.5029
FeP2H24C8S4NClO4 (mp-744839) 8 1.9094
CoP2H24C8S4NClO4 (mp-746679) 8 1.8537
GaCoPH18C9NCl2O3 (mp-605176) 8 1.8188
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
-7.0574 eV
Corrected Energy
-784.5303 eV
-784.5303 eV = -733.9654 eV (uncorrected energy) - 50.5649 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 39569

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)