material

Li4Fe(WO4)3

ID:

mp-776460


Material Details

Final Magnetic Moment
0.204 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
-2.081 eV

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

Energy Above Hull / Atom
0.192 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
6.43 g/cm3

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

Decomposes To
Li2WO4 + FeWO4
Band Gap
1.460 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

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%)

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]
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.004 199.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.008 85.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.016 85.4
KP(HO2)2 (mp-23959) <1 1 1> <0 1 0> 0.022 156.2
LiGaO2 (mp-5854) <1 1 1> <0 1 -1> 0.023 279.6
CdWO4 (mp-19387) <1 0 0> <0 1 -1> 0.028 93.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.035 142.3
LiTaO3 (mp-3666) <0 0 1> <0 1 -1> 0.042 46.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.043 85.4
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.044 85.4
KCl (mp-23193) <1 0 0> <0 1 -1> 0.047 326.2
Si (mp-149) <1 1 0> <0 0 1> 0.049 85.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.051 227.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.054 85.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.056 142.3
MgO (mp-1265) <1 1 1> <0 1 -1> 0.060 93.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.062 313.0
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.070 123.6
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.071 150.0
C (mp-48) <0 0 1> <1 0 0> 0.079 164.8
TiO2 (mp-2657) <1 0 0> <1 1 -1> 0.079 124.3
SiC (mp-7631) <1 0 0> <0 1 0> 0.080 234.4
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.082 195.3
GaN (mp-804) <1 0 0> <0 1 1> 0.086 50.0
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.092 250.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.094 227.6
GaTe (mp-542812) <1 0 0> <1 1 0> 0.098 227.3
KCl (mp-23193) <1 1 1> <0 1 -1> 0.102 139.8
AlN (mp-661) <0 0 1> <0 0 1> 0.105 85.4
LiNbO3 (mp-3731) <0 0 1> <0 1 -1> 0.109 46.6
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.113 39.1
CdS (mp-672) <0 0 1> <1 1 0> 0.118 227.3
TiO2 (mp-390) <1 0 1> <0 1 1> 0.119 200.0
SiO2 (mp-6930) <0 0 1> <0 1 -1> 0.120 279.6
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.120 234.4
Mg (mp-153) <1 0 0> <0 1 1> 0.124 50.0
BaF2 (mp-1029) <1 1 0> <0 1 -1> 0.130 279.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.130 284.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.132 247.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.133 256.1
AlN (mp-661) <1 0 0> <0 0 1> 0.134 170.7
GaN (mp-804) <1 0 1> <1 0 0> 0.142 247.1
ZnO (mp-2133) <0 0 1> <0 1 1> 0.144 250.0
KCl (mp-23193) <1 1 0> <0 1 -1> 0.145 233.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.150 288.3
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.157 85.4
ZrO2 (mp-2858) <0 1 0> <0 1 -1> 0.159 139.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.160 142.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.160 142.3
TiO2 (mp-2657) <1 1 0> <0 1 -1> 0.164 233.0
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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al2SiO5 (mp-9515) 0.3790 0.100 3
TiGa2O5 (mp-752733) 0.3806 0.077 3
CrFe2O5 (mp-769927) 0.3727 0.802 3
Li4CoO3 (mp-769791) 0.3724 0.138 3
TiFe2O5 (mp-19255) 0.3874 0.638 3
Li3Ta5Cu2O15 (mp-767456) 0.3330 0.044 4
Li4Cr(WO4)3 (mp-778824) 0.1104 0.123 4
Li4Fe(TeO4)3 (mp-777889) 0.2429 0.214 4
Ta2TiZn2O8 (mvc-2345) 0.3143 0.159 4
Ta2Zn2CoO8 (mvc-2669) 0.3539 0.024 4
V3O5 (mp-714914) 0.3975 0.004 2
V4O7 (mp-567080) 0.3972 0.020 2
V3O5 (mp-622497) 0.3937 0.004 2
Ti4O7 (mp-12205) 0.3783 0.007 2
Ti4O7 (mp-558097) 0.3770 0.007 2
Li4CrSb(WO6)2 (mp-764950) 0.1455 0.036 5
Li4FeTe(WO6)2 (mp-771716) 0.1366 0.163 5
Li4MnSb2WO12 (mp-763536) 0.1418 0.067 5
Li4NbFe(TeO6)2 (mp-776914) 0.1649 0.030 5
Li4FeSb(WO6)2 (mp-767012) 0.1407 3.405 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

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
W: 6.2 eV
Pseudopotentials
VASP PAW: Li_sv Fe_pv W_pv O
Final Energy/Atom
-6.5883 eV
Corrected Energy
-155.9790 eV
-155.9790 eV = -131.7655 eV (uncorrected energy) - 15.7860 eV (MP Advanced Correction) - 8.4275 eV (MP Anion 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)