material

Li2FeP2O7

ID:

mp-540231

DOI:

10.17188/1263771


Tags: Li Electrode

Material Details

Final Magnetic Moment
16.000 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
-2.604 eV

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

Energy Above Hull / Atom
0.022 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
2.89 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
4.441 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.002 218.8
Cu (mp-30) <1 0 0> <0 0 1> 0.005 131.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.007 219.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.007 262.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.009 306.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.011 218.8
BaTiO3 (mp-5986) <1 0 1> <1 1 -1> 0.019 256.1
GaN (mp-804) <0 0 1> <0 0 1> 0.024 350.0
Mg (mp-153) <1 0 1> <0 0 1> 0.027 131.3
Ga2O3 (mp-886) <1 1 1> <1 1 -1> 0.030 256.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.036 218.8
PbSe (mp-2201) <1 1 0> <1 0 0> 0.046 219.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.049 219.6
CdSe (mp-2691) <1 1 0> <1 0 0> 0.053 219.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.061 43.8
LiGaO2 (mp-5854) <0 1 0> <1 0 -1> 0.061 66.8
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.062 87.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.063 292.9
CdS (mp-672) <1 0 1> <0 0 1> 0.069 131.3
Ni (mp-23) <1 1 1> <0 1 1> 0.069 235.4
Cu (mp-30) <1 1 0> <1 0 0> 0.071 73.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.076 219.6
Ag (mp-124) <1 0 0> <1 0 0> 0.080 292.9
C (mp-66) <1 1 0> <1 0 0> 0.080 73.2
C (mp-48) <1 1 0> <0 0 1> 0.081 131.3
Al (mp-134) <1 1 0> <0 0 1> 0.087 350.0
Te2W (mp-22693) <1 1 0> <1 0 0> 0.091 219.6
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.093 219.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.094 218.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.097 350.0
CdS (mp-672) <0 0 1> <0 0 1> 0.098 306.3
Au (mp-81) <1 0 0> <1 0 0> 0.099 292.9
InAs (mp-20305) <1 1 0> <1 0 0> 0.100 219.6
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.103 306.3
GaN (mp-804) <1 0 1> <0 0 1> 0.105 131.3
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.106 263.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.107 350.0
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.107 87.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.107 350.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.107 292.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.109 350.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.110 219.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.112 350.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.115 306.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.118 292.9
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.122 219.6
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.122 73.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.123 218.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.125 219.6
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.126 200.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 24 37 0 -8 0
24 101 37 0 -7 0
37 37 124 0 -5 0
0 0 0 28 0 -0
-8 -7 -5 0 19 0
0 0 0 -0 0 5
Compliance Tensor Sij (10-12Pa-1)
8.7 -1.1 -2.2 0 2.4 0
-1.1 11.4 -2.9 0 3.2 0
-2.2 -2.9 9.6 0 0.5 0
0 0 0 35.5 0 2.2
2.4 3.2 0.5 0 54.6 0
0 0 0 2.2 0 219
Shear Modulus GV
28 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
4.88
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cu4Mo5O17 (mp-650741) 0.6200 0.034 3
Na2V2O5 (mp-780306) 0.6066 0.099 3
Li4Mo5O17 (mp-562247) 0.6140 0.015 3
Mn3Si3O10 (mp-861566) 0.6108 0.072 3
Mn2P3O10 (mp-31981) 0.6225 0.027 3
Li2NiP2O7 (mp-694722) 0.3461 0.026 4
Li2CoP2O7 (mp-31604) 0.2069 0.032 4
Li2MnP2O7 (mp-540223) 0.2228 0.022 4
Li2CoP2O7 (mp-697726) 0.3120 0.034 4
Li2CoP2O7 (mp-705296) 0.3677 0.036 4
NaLiCu(PO3)3 (mp-775900) 0.7018 0.086 5
Li6CoCu3(PO4)4 (mp-775260) 0.6781 0.074 5
Li7CuAs4ClO14 (mp-769204) 0.7195 0.082 5
SrMgP3N5O2 (mp-1020629) 0.7167 0.000 5
Na6Al4Fe(Si4O13)2 (mp-42298) 0.7264 0.001 5
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: Fe_pv Li_sv O P
Final Energy/Atom
-6.7696 eV
Corrected Energy
-355.5356 eV
-355.5356 eV = -324.9395 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 10.9320 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)