material

Li(Fe3P2)2

ID:

mp-758594

DOI:

10.17188/1291110


Material Details

Final Magnetic Moment
4.787 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
-0.522 eV

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

Energy Above Hull / Atom
0.015 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
6.15 g/cm3

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

Decomposes To
Li2Fe12P7 + LiFeP + FeP
Band Gap
0.000 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Si (mp-149) <1 1 1> <0 0 1> 0.001 155.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.002 155.6
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.011 112.5
C (mp-66) <1 1 1> <0 0 1> 0.013 155.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.015 272.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.019 262.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.020 155.6
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.034 216.2
CaCO3 (mp-3953) <1 0 1> <1 1 1> 0.036 270.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.036 259.9
GaN (mp-804) <0 0 1> <1 0 0> 0.036 108.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.037 272.2
InP (mp-20351) <1 0 0> <1 0 1> 0.037 178.1
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.040 311.6
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.042 222.6
Ge (mp-32) <1 1 0> <1 1 0> 0.046 187.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.051 187.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.056 187.6
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.056 112.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.058 116.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.061 187.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.062 187.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.064 187.6
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.071 222.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.071 116.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.071 259.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.078 187.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.083 368.2
C (mp-48) <0 0 1> <1 0 0> 0.083 173.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.086 187.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.092 187.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.093 194.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.096 194.9
AlN (mp-661) <0 0 1> <1 0 0> 0.106 151.6
AlN (mp-661) <1 1 1> <1 0 0> 0.109 281.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.110 324.9
KCl (mp-23193) <1 1 0> <1 0 0> 0.111 173.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.116 155.6
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.121 300.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.127 272.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.131 112.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.132 222.6
PbS (mp-21276) <1 0 0> <1 0 1> 0.139 178.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.144 346.6
BN (mp-984) <1 0 1> <1 0 0> 0.146 324.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.152 86.6
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.153 150.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.154 86.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.162 187.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.162 337.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
308 97 145 0 0 0
97 308 145 0 0 0
145 145 202 0 0 0
0 0 0 109 0 0
0 0 0 0 109 0
0 0 0 0 0 105
Compliance Tensor Sij (10-12Pa-1)
4.9 0.2 -3.6 0 0 0
0.2 4.9 -3.6 0 0 0
-3.6 -3.6 10.1 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.5
Shear Modulus GV
93 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.99
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li(Co3P2)2 (mp-8864) 0.4352 0.000 3
U(Cr3P2)2 (mp-29005) 0.3114 0.000 3
U(Cr3P2)2 (mp-580155) 0.5450 0.007 3
Mg(Co3P2)2 (mp-10924) 0.5712 0.000 3
Mg(As2Rh3)2 (mp-16043) 0.5959 0.009 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Fe_pv P
Final Energy/Atom
-7.2840 eV
Corrected Energy
-80.1243 eV
-80.1243 eV = -80.1243 eV (uncorrected energy)

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)