material

LiSbP2O7
ID:

mp-849265
DOI:

10.17188/1308176

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
-2.457 eV

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

Energy Above Hull / Atom
0.074 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
3.31 g/cm3

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

Decomposes To
LiPO3 + SbPO4
Band Gap
3.385 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
We have not yet calculated a detailed bandstructure for this material

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%)

X-Ray Absorption Spectra

FEFF XANES

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.

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]
AlN (mp-661) <0 0 1> <0 1 0> 143.7
AlN (mp-661) <1 0 0> <0 1 0> 215.5
SiO2 (mp-6930) <1 1 0> <1 0 0> 144.1
KTaO3 (mp-3614) <1 0 0> <0 1 0> 143.7
TeO2 (mp-2125) <1 1 0> <0 1 0> 287.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 142.3
Mg (mp-153) <1 0 0> <0 1 0> 215.5
PbS (mp-21276) <1 0 0> <0 0 1> 142.3
InP (mp-20351) <1 0 0> <0 0 1> 142.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 142.3
GaN (mp-804) <1 0 0> <0 1 0> 287.4
ZrO2 (mp-2858) <0 1 1> <0 1 0> 287.4
BN (mp-984) <1 0 0> <0 1 0> 287.4
MgO (mp-1265) <1 0 0> <1 0 0> 144.1
Mg (mp-153) <0 0 1> <0 1 0> 287.4
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 143.7
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 287.4
Ga2O3 (mp-886) <1 0 0> <0 1 0> 71.8
C (mp-48) <1 0 0> <0 1 0> 287.4
ZrO2 (mp-2858) <1 0 0> <0 1 0> 143.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 144.1
YAlO3 (mp-3792) <0 0 1> <0 1 0> 143.7
TiO2 (mp-390) <0 0 1> <1 0 0> 144.1
ZnO (mp-2133) <1 0 1> <0 1 0> 215.5
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 287.4
GaTe (mp-542812) <1 0 1> <0 1 0> 287.4
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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Co3(P2O7)2 (mp-767437) 0.4818 0.049 3
Fe7(P2O7)4 (mp-650224) 0.5540 0.006 3
Ni7(P2O7)4 (mp-779819) 0.5069 0.030 3
Mn6P7O24 (mp-504168) 0.5321 0.000 3
Cr6P7O24 (mp-504359) 0.5532 0.016 3
Li3V2P5O18 (mp-697772) 0.4960 0.076 4
LiMn(PO3)3 (mp-781498) 0.4257 0.051 4
LiMnP2O7 (mp-31924) 0.5042 0.011 4
LiMnP2O7 (mp-849355) 0.4712 0.022 4
ZnSn3P3O13 (mvc-10315) 0.4910 0.161 4
NaLiCu(PO3)3 (mp-775900) 0.6519 0.086 5
LiCo2P4H3O16 (mp-762653) 0.6526 0.072 5
Li2V2SiGeO10 (mp-771932) 0.6199 0.046 5
LiCuPO4F (mp-25405) 0.6336 0.048 5
Na2ZrCo(P2O7)2 (mp-562673) 0.6066 0.028 5
LiMnVP2(O4F)2 (mp-778336) 0.5619 0.001 6
LiVFeP2(O4F)2 (mp-777635) 0.6729 0.003 6
Na3Mg4CrSi8(O11F)2 (mp-743787) 0.5788 0.552 6
Li4Mn2Fe3P6WO24 (mp-770860) 0.7054 0.082 6
Li4Mn2VNi3(PO4)6 (mp-770417) 0.7049 0.073 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
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sb P O
Final Energy/Atom
-6.6819 eV
Corrected Energy
-627.3376 eV
-627.3376 eV = -588.0094 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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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)