Tags: Ytterbium cyclo-triphosphate

Material Details

Final Magnetic Moment
11.361 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
-2.758 eV

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

Energy Above Hull / Atom
0.004 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.

3.35 g/cm3

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

Decomposes To
Band Gap
5.772 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]
-P 2ybc
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


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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]
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 237.3
YAlO3 (mp-3792) <1 0 1> <0 1 0> 237.3
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 237.3
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
LiV(PO3)4 (mp-32502) 4 0.2138
LiFe(PO3)4 (mp-540356) 4 0.2131
LiCr(PO3)4 (mp-540423) 4 0.2169
Nb2Co(P2O7)3 (mp-652471) 4 0.1969
MnV(P2O7)2 (mp-774043) 4 0.1815
Cr5O12 (mp-773920) 2 0.3188
V5O12 (mp-778252) 2 0.2899
V5O12 (mp-776915) 2 0.3267
As2O5 (mp-1788) 2 0.4218
Nb2O5 (mp-776896) 2 0.3241
Y(PO3)3 (mp-1020947) 3 0.1200
Ti(PO3)3 (mp-505199) 3 0.1210
Sc(PO3)3 (mp-556281) 3 0.1173
Lu(PO3)3 (mp-557040) 3 0.1219
Mo(PO3)3 (mp-542766) 3 0.0973
CsGaP3HO10 (mp-703308) 5 0.2371
MgCr3Se3(SO8)3 (mp-773999) 5 0.2166
MgCr3Se2(SO6)4 (mp-769544) 5 0.2349
MnVP2(O4F)2 (mp-777435) 5 0.2472
VFeP2(O4F)2 (mp-778349) 5 0.2593
B (mp-22046) 1 1.1631
S (mp-655141) 1 1.0493
Ga (mp-567540) 1 1.2832
Si (mp-676011) 1 1.2720
S (mp-608100) 1 1.1999
CsAlBP2HO9 (mp-542129) 6 0.4370
CsFeBP2HO9 (mp-761395) 6 0.4450
K6Na2MnH24(WO6)6 (mp-766955) 6 0.4481
K3Na3TeP6(HO4)6 (mp-720804) 6 0.4227
RbAlBP2HO9 (mp-542130) 6 0.4394
SbPC3S3N3Cl3O (mp-572601) 7 0.6952
NaAgH16C4S4(NO5)2 (mp-605018) 7 0.7278
SbTe6H12C4N(OF5)6 (mp-709549) 7 0.6534
Ca2AlH8S2Cl(O6F)2 (mp-643446) 7 0.6294
Al2P2H8C2NO8F (mp-708964) 7 0.5291
NaCa3UH16C3SO25F (mp-707264) 8 1.2191
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.0219
FeP2H24C8S4NClO4 (mp-744839) 8 1.1717
CoP2H24C8S4NClO4 (mp-746679) 8 1.0592
GaCoPH18C9NCl2O3 (mp-605176) 8 1.1935
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
-7.0537 eV
Corrected Energy
-1176.2258 eV
-1176.2258 eV = -1100.3785 eV (uncorrected energy) - 75.8473 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 2132

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)