material

Li2FeP2O7

ID:

mp-540098

DOI:

10.17188/1263672


Tags: Li Electrode

Material Details

Final Magnetic Moment
8.017 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
-2.619 eV

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

Energy Above Hull / Atom
0.007 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
2.54 g/cm3

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

Decomposes To
Li2Fe3(P2O7)2 + Li4P2O7
Band Gap
4.231 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
C2/c [15]
Hall
-C 2yc
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-11714) <1 1 0> <1 0 0> 0.002 272.1
InAs (mp-20305) <1 1 0> <1 0 -1> 0.003 216.5
ZnTe (mp-2176) <1 1 0> <1 0 -1> 0.004 216.5
C (mp-66) <1 1 0> <1 0 -1> 0.006 72.2
SiC (mp-8062) <1 1 0> <1 0 -1> 0.007 216.5
KP(HO2)2 (mp-23959) <0 1 1> <1 0 -1> 0.010 216.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.010 317.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.018 236.4
SiC (mp-11714) <1 0 0> <0 0 1> 0.019 157.6
BaTiO3 (mp-5986) <1 1 1> <1 0 -1> 0.021 144.4
AlN (mp-661) <1 1 0> <1 0 0> 0.022 136.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.024 317.5
Te2Mo (mp-602) <1 0 0> <1 0 -1> 0.024 216.5
Cu (mp-30) <1 1 1> <1 0 0> 0.024 45.4
Au (mp-81) <1 1 1> <1 0 0> 0.025 90.7
GdScO3 (mp-5690) <0 0 1> <1 0 -1> 0.027 288.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.029 317.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.031 90.7
AlN (mp-661) <1 0 0> <0 0 1> 0.031 78.8
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.032 136.1
CdSe (mp-2691) <1 1 0> <1 0 -1> 0.033 216.5
Ag (mp-124) <1 1 1> <1 0 0> 0.035 90.7
AlN (mp-661) <1 0 1> <1 0 0> 0.036 317.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.039 212.9
C (mp-48) <0 0 1> <1 0 0> 0.039 136.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.041 45.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.041 136.1
GaSb (mp-1156) <1 1 0> <1 0 -1> 0.046 216.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.048 226.8
PbSe (mp-2201) <1 1 1> <1 0 0> 0.053 136.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.057 136.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.057 136.1
C (mp-66) <1 0 0> <1 0 0> 0.060 226.8
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.061 251.7
Ag (mp-124) <1 1 0> <1 0 0> 0.066 317.5
GaSb (mp-1156) <1 1 1> <1 0 0> 0.066 136.1
PbSe (mp-2201) <1 1 0> <1 0 -1> 0.067 216.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.069 272.1
Au (mp-81) <1 1 0> <1 0 0> 0.077 317.5
Cu (mp-30) <1 1 0> <1 0 0> 0.078 90.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.079 236.4
CdSe (mp-2691) <1 1 1> <1 0 0> 0.079 136.1
Si (mp-149) <1 0 0> <0 0 1> 0.080 236.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.084 226.8
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.086 157.6
TbScO3 (mp-31119) <0 0 1> <1 0 -1> 0.088 288.7
BN (mp-984) <1 0 0> <0 0 1> 0.089 78.8
Ni (mp-23) <1 1 1> <1 0 -1> 0.093 216.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.096 236.4
Cu (mp-30) <1 0 0> <0 0 1> 0.099 78.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 45 41 0 -14 0
45 69 35 0 12 0
41 35 61 0 -2 0
0 0 0 28 0 12
-14 12 -2 0 25 0
0 0 0 12 0 38
Compliance Tensor Sij (10-12Pa-1)
10.7 -7.3 -2.6 0 9.5 0
-7.3 29 -12.6 0 -19.2 0
-2.6 -12.6 25.8 0 6.9 0
0 0 0 42.3 0 -13.7
9.5 -19.2 6.9 0 55.9 0
0 0 0 -13.7 0 30.9
Shear Modulus GV
28 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
2.17
Poisson's Ratio
0.30

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2CuP2O7 (mp-6412) 0.1387 0.000 4
Li2CoP2O7 (mp-540132) 0.0607 0.013 4
Li2MnP2O7 (mp-540192) 0.1082 0.024 4
Li2CrP2O7 (mp-540481) 0.0318 0.000 4
Li2NiP2O7 (mp-585297) 0.1191 0.020 4
AgGeO3 (mp-779664) 0.5774 0.086 3
AgGeO3 (mp-779706) 0.5895 0.090 3
SiCuO3 (mp-556982) 0.7197 0.063 3
SiCuO3 (mp-16053) 0.4587 0.099 3
LiAsO3 (mp-559767) 0.6961 0.038 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Li_sv O P Fe_pv
Final Energy/Atom
-6.7848 eV
Corrected Energy
-178.1343 eV
-178.1343 eV = -162.8362 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 5.4660 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Li Electrode

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)