material

Li4Ni3Sn(PO4)4
ID:

mp-765811
DOI:

10.17188/1296311

Material Details

Final Magnetic Moment
-2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Ferri
Formation Energy / Atom
-2.291 eV

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

Energy Above Hull / Atom
0.069 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
3.81 g/cm3

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

Decomposes To
LiSn2(PO4)3 + Li3PO4 + LiNiPO4 + Ni
Band Gap
2.070 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
Pm [6]
Hall
P 2y
Point Group
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.

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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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 232.8
AlN (mp-661) <0 0 1> <0 0 1> 232.8
AlN (mp-661) <1 0 0> <0 1 0> 252.1
AlN (mp-661) <1 0 1> <1 0 1> 70.5
AlN (mp-661) <1 1 0> <1 0 0> 319.8
AlN (mp-661) <1 1 1> <0 1 0> 252.1
CeO2 (mp-20194) <1 0 0> <1 1 0> 244.3
CeO2 (mp-20194) <1 1 0> <1 0 1> 211.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 261.9
GaAs (mp-2534) <1 0 0> <1 1 1> 259.9
GaN (mp-804) <0 0 1> <0 0 1> 261.9
GaN (mp-804) <1 0 0> <1 0 0> 255.9
GaN (mp-804) <1 0 1> <1 1 1> 173.3
GaN (mp-804) <1 1 0> <1 1 1> 86.6
SiO2 (mp-6930) <1 0 0> <0 1 0> 201.7
SiO2 (mp-6930) <1 0 1> <0 1 0> 252.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 255.9
DyScO3 (mp-31120) <0 0 1> <1 0 1> 281.9
DyScO3 (mp-31120) <1 1 0> <1 1 0> 244.3
DyScO3 (mp-31120) <1 1 1> <0 1 0> 201.7
InAs (mp-20305) <1 0 0> <1 0 0> 191.9
InAs (mp-20305) <1 1 0> <1 1 0> 162.9
ZnSe (mp-1190) <1 0 0> <1 1 1> 259.9
KTaO3 (mp-3614) <1 0 0> <1 1 1> 259.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 319.8
CdS (mp-672) <1 0 1> <1 1 0> 162.9
LiF (mp-1138) <1 1 0> <1 0 0> 319.8
Te2W (mp-22693) <0 0 1> <0 1 0> 201.7
Te2W (mp-22693) <0 1 0> <1 1 0> 162.9
C (mp-66) <1 0 0> <0 0 1> 261.9
C (mp-66) <1 1 0> <1 1 0> 162.9
C (mp-66) <1 1 1> <1 1 0> 244.3
GdScO3 (mp-5690) <0 0 1> <1 1 1> 259.9
Mg (mp-153) <0 0 1> <0 0 1> 232.8
Mg (mp-153) <1 0 0> <1 0 0> 319.8
Mg (mp-153) <1 0 1> <1 1 1> 173.3
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 151.2
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 151.2
KP(HO2)2 (mp-23959) <1 1 1> <1 1 0> 162.9
LaF3 (mp-905) <1 0 0> <1 0 0> 319.8
PbS (mp-21276) <1 0 0> <0 0 1> 145.5
PbS (mp-21276) <1 1 0> <0 0 1> 203.7
GaP (mp-2490) <1 0 0> <1 1 0> 244.3
GaP (mp-2490) <1 1 1> <0 0 1> 261.9
InP (mp-20351) <1 0 0> <1 0 1> 70.5
InP (mp-20351) <1 1 0> <0 0 1> 203.7
TbScO3 (mp-31119) <0 0 1> <1 0 1> 281.9
TbScO3 (mp-31119) <1 1 0> <1 1 0> 244.3
TbScO3 (mp-31119) <1 1 1> <0 1 0> 201.7
Ni (mp-23) <1 0 0> <1 1 0> 244.3
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
Co2SiO4 (mp-555558) 0.4910 0.026 3
Mn4SiO7 (mp-19591) 0.4703 0.055 3
Mn2SiO4 (mp-18928) 0.4807 0.000 3
Ca2GeO4 (mp-560647) 0.5003 0.000 3
Ca2SiO4 (mp-4481) 0.4779 0.000 3
Li5Mn3(PO4)4 (mp-771623) 0.3048 0.011 4
Li3Sb(PO4)2 (mp-774714) 0.2892 0.060 4
Li3Fe(PO4)2 (mp-773399) 0.3804 0.017 4
Li7Mn(PO4)4 (mp-850224) 0.3678 0.068 4
LiCdPO4 (mp-556786) 0.3353 0.000 4
Li2CuBi(PO4)2 (mp-778969) 0.2878 0.104 5
Li4Mn3Sn(PO4)4 (mp-767327) 0.1968 0.033 5
Li2CrFe(PO4)2 (mp-861527) 0.2721 0.015 5
Li2CuSb(PO4)2 (mp-772561) 0.2947 0.109 5
Li4Co3Sn(PO4)4 (mp-761455) 0.1809 0.065 5
Li3MnFeCo(PO4)3 (mp-764912) 0.3765 0.016 6
Li3MnFeCo(PO4)3 (mp-764809) 0.3837 0.030 6
Li3MnFeCo(PO4)3 (mp-764708) 0.3724 0.012 6
Li3MnFeCo(PO4)3 (mp-764869) 0.3876 0.015 6
Li3MnFeCo(PO4)3 (mp-764707) 0.3862 0.017 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Li_sv Ni_pv Sn_d P O
Final Energy/Atom
-6.2854 eV
Corrected Energy
-193.7207 eV
-193.7207 eV = -175.9920 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.4920 eV (MP Advanced 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)