material

Li2MnP2O7
ID:

mp-567303
DOI:

10.17188/1273795

Tags: Dilithium manganese diphosphate

Material Details

Final Magnetic Moment
39.997 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.689 eV

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

Energy Above Hull / Atom
0.000 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
2.93 g/cm3

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

Decomposes To
Stable
Band Gap
4.122 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.

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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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.008 266.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.011 199.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.022 112.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.023 112.7
Al (mp-134) <1 1 1> <1 0 0> 0.024 112.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.030 199.2
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.060 298.7
TiO2 (mp-2657) <1 1 1> <1 0 -1> 0.062 266.5
TiO2 (mp-390) <1 1 1> <1 0 -1> 0.100 266.5
SiC (mp-11714) <1 1 0> <1 0 -1> 0.117 266.5
Ga2O3 (mp-886) <1 1 1> <1 1 -1> 0.138 173.2
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.145 165.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.147 112.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.147 298.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.152 112.7
TiO2 (mp-390) <1 1 0> <1 0 -1> 0.157 266.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.196 199.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.198 112.7
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.199 165.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.209 298.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.211 199.2
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.218 165.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.218 112.7
GaTe (mp-542812) <1 0 0> <0 1 0> 0.219 221.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.225 112.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.235 112.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.249 199.2
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.257 165.8
SrTiO3 (mp-4651) <1 0 0> <1 0 -1> 0.270 133.3
Ag (mp-124) <1 1 1> <0 0 1> 0.272 298.7
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.273 165.8
Au (mp-81) <1 1 1> <0 0 1> 0.280 298.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.283 199.2
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.284 112.7
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.408 148.9
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.412 298.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
103 40 35 0 2 0
40 99 38 0 2 0
35 38 137 0 3 0
0 0 0 34 0 7
2 2 3 0 32 0
0 0 0 7 0 40
Compliance Tensor Sij (10-12Pa-1)
12 -4.1 -1.9 0 -0.3 0
-4.1 12.7 -2.5 0 -0.2 0
-1.9 -2.5 8.5 0 -0.5 0
0 0 0 30.9 0 -5.7
-0.3 -0.2 -0.5 0 31.3 0
0 0 0 -5.7 0 26.2
Shear Modulus GV
36 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al10(Cu2O7)3 (mvc-11769) 0.6312 0.326 3
Cr2PO5 (mp-770913) 0.6591 0.052 3
Na2Ge2O5 (mp-780053) 0.5996 0.011 3
Cr4Si4O13 (mp-768078) 0.5946 0.074 3
MgSiO3 (mp-1020117) 0.6570 0.009 3
Li2FeP2O7 (mp-850262) 0.1025 0.003 4
Li7Mn4(P2O7)4 (mp-850269) 0.2409 0.018 4
Li2CrP2O7 (mp-764153) 0.2479 0.025 4
Li2NiP2O7 (mp-764152) 0.1717 0.010 4
Li2VP2O7 (mp-764135) 0.1918 0.025 4
Li7MnP4O14F (mp-762708) 0.5222 0.068 5
Li7FeP4O14F (mp-762690) 0.4958 0.065 5
Li2V2SiGeO10 (mp-771932) 0.6046 0.046 5
Li7CuAs4ClO14 (mp-769204) 0.6352 0.082 5
Li3VCr(P2O7)2 (mp-765133) 0.6376 0.028 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
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Li_sv Mn_pv P O
Final Energy/Atom
-7.0002 eV
Corrected Energy
-724.7958 eV
-724.7958 eV = -672.0207 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 13.4468 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 419562
Submitted by
User remarks:
  • Dilithium manganese diphosphate

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)