material

Li4Ti5O12

ID:

mp-685194

DOI:

10.17188/1284125


Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-3.220 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
3.38 g/cm3

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

Decomposes To
Stable
Band Gap
2.670 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

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
InP (mp-20351) <1 1 0> <1 0 1> 0.000 150.5
InP (mp-20351) <1 0 0> <0 0 1> 0.003 71.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.006 284.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.023 284.4
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.046 213.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.054 284.4
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.054 155.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.064 284.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.082 142.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.083 71.1
PbS (mp-21276) <1 1 0> <1 0 1> 0.105 150.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.121 224.6
GaN (mp-804) <1 0 1> <0 0 1> 0.121 213.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.129 284.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.161 284.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.163 71.1
GaTe (mp-542812) <0 0 1> <1 0 1> 0.164 150.5
CdS (mp-672) <1 0 1> <0 1 1> 0.194 128.5
Au (mp-81) <1 0 0> <0 0 1> 0.199 71.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.206 213.3
Ni (mp-23) <1 1 1> <0 0 1> 0.215 213.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.224 284.4
Mg (mp-153) <1 0 0> <0 0 1> 0.255 284.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.257 71.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.275 284.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.278 284.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.300 284.4
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.308 150.5
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.308 112.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.310 284.4
C (mp-48) <1 0 0> <0 0 1> 0.324 213.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.328 284.4
CdS (mp-672) <1 0 0> <1 0 -1> 0.338 112.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.356 142.2
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.397 284.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.397 284.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.414 213.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.417 142.2
GaN (mp-804) <1 1 1> <0 0 1> 0.540 284.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.555 224.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.610 284.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.990 284.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 1.174 142.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
154 75 78 0 -19 0
75 169 94 0 -0 0
78 94 169 0 -22 0
0 0 0 87 0 -4
-19 -0 -22 0 79 0
0 0 0 -4 0 74
Compliance Tensor Sij (10-12Pa-1)
9.4 -2.7 -2.6 0 1.5 0
-2.7 9.4 -4.2 0 -1.8 0
-2.6 -4.2 9.7 0 2.1 0
0 0 0 11.5 0 0.6
1.5 -1.8 2.1 0 13.6 0
0 0 0 0.6 0 13.6
Shear Modulus GV
64 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li9Mn15O32 (mp-769450) 0.1369 0.004 3
Al2FeO4 (mvc-16335) 0.1634 0.011 3
Al2FeO4 (mp-34978) 0.1639 0.011 3
Li6Ti9O20 (mp-768114) 0.1583 0.003 3
Al2FeO4 (mp-34782) 0.1573 0.049 3
Li2Fe3CuO8 (mp-774280) 0.1728 0.071 4
Li2V3CoO8 (mp-762378) 0.1727 0.001 4
Li5Ti6FeO16 (mp-775518) 0.1349 0.034 4
Li2Cr3NiO8 (mp-775440) 0.1714 0.060 4
Li2V3CoO8 (mp-774950) 0.1596 0.052 4
Fe3O4 (mp-715491) 0.3834 0.020 2
Fe3O4 (mp-542433) 0.3777 0.055 2
Fe3O4 (mp-650112) 0.3451 0.043 2
Fe3O4 (mp-715558) 0.3865 0.018 2
Fe3O4 (mp-716052) 0.3906 0.016 2
Li4Mn3Co3(CuO8)2 (mp-771073) 0.2453 0.058 5
Li14Mn22Cr3Cu3O56 (mp-735790) 0.2010 0.021 5
Li4Fe3Co3(CuO8)2 (mp-777062) 0.2331 0.055 5
TaTi9Al3Zn23O48 (mp-695545) 0.2174 0.053 5
Li4Fe3Sn3(TeO8)2 (mp-775074) 0.2429 0.053 5
Li3MnFeCo(PO4)3 (mp-764809) 0.7033 0.030 6
Li3MnFeCo(PO4)3 (mp-764869) 0.7071 0.015 6
Li3MnFeCo(PO4)3 (mp-764707) 0.7151 0.017 6
Li3MnFeCo(PO4)3 (mp-764969) 0.7116 0.062 6
Li3MnFeCo(PO4)3 (mp-764870) 0.7121 0.012 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

In this work, a facile ball-milling assisted solid-state reaction method has been developed prepare to Li4Ti5O12 by employing titanyl sulfate and LiOH as precursor. The initial ball-milling step is em [...]
0440130-type liquid state soft packed lithium ion cells, which are nominally 4mm thick, 40mm wide, and 130mm long, were assembled. The cathode constituents were LiFePO4 (ALEES, Taiwan), Super P bla [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Li4Ti5O12.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ti_pv O
Final Energy/Atom
-7.8827 eV
Corrected Energy
-347.9282 eV
-347.9282 eV = -331.0732 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)