material

Li4Ti4Mn4CoO18

ID:

mp-775678

DOI:

10.17188/1303333


Material Details

Final Magnetic Moment
29.982 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-2.557 eV

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

Energy Above Hull / Atom
0.077 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
3.89 g/cm3

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

Decomposes To
Li5Mn7O16 + Li2Ti3MnO8 + TiO2 + Mn2O3 + Li2Ti3CoO8
Band Gap
0.067 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
Pbam [55]
Hall
-P 2 2ab
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 240.8
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 240.8
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 240.8
AlN (mp-661) <1 0 1> <0 0 1> 187.3
AlN (mp-661) <1 1 0> <0 1 0> 294.6
AlN (mp-661) <1 1 1> <0 1 1> 313.4
AlN (mp-661) <1 0 0> <0 0 1> 107.0
GaAs (mp-2534) <1 1 0> <0 1 0> 147.3
BaF2 (mp-1029) <1 1 0> <0 1 0> 220.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 80.3
GaN (mp-804) <1 1 0> <0 0 1> 321.1
GaN (mp-804) <1 1 1> <0 0 1> 267.6
GaN (mp-804) <0 0 1> <0 0 1> 347.9
GaN (mp-804) <1 0 0> <0 0 1> 187.3
GaN (mp-804) <1 0 1> <0 0 1> 214.1
SiO2 (mp-6930) <0 0 1> <0 1 0> 220.9
SiO2 (mp-6930) <1 0 0> <0 1 1> 313.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 240.8
KCl (mp-23193) <1 0 0> <0 0 1> 80.3
KCl (mp-23193) <1 1 0> <0 1 0> 220.9
InAs (mp-20305) <1 0 0> <0 0 1> 347.9
InAs (mp-20305) <1 1 0> <0 1 0> 220.9
ZnSe (mp-1190) <1 1 0> <0 1 0> 147.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 80.3
DyScO3 (mp-31120) <0 0 1> <0 1 1> 156.7
DyScO3 (mp-31120) <1 0 0> <0 0 1> 321.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 321.1
DyScO3 (mp-31120) <1 1 1> <0 0 1> 294.4
CdS (mp-672) <0 0 1> <0 0 1> 240.8
LiF (mp-1138) <1 0 0> <0 1 1> 313.4
LiF (mp-1138) <1 1 1> <0 1 0> 147.3
KTaO3 (mp-3614) <1 1 0> <0 1 0> 294.6
Te2W (mp-22693) <0 1 1> <0 0 1> 294.4
CdS (mp-672) <1 0 1> <0 0 1> 347.9
LiF (mp-1138) <1 1 0> <0 0 1> 214.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 214.1
Ag (mp-124) <1 0 0> <0 0 1> 53.5
Ag (mp-124) <1 1 0> <0 0 1> 214.1
Ag (mp-124) <1 1 1> <0 1 0> 147.3
TePb (mp-19717) <1 0 0> <0 0 1> 133.8
TePb (mp-19717) <1 1 0> <0 0 1> 240.8
TePb (mp-19717) <1 1 1> <0 0 1> 294.4
GaSe (mp-1943) <1 0 1> <0 0 1> 214.1
BN (mp-984) <1 1 0> <0 1 1> 235.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 347.9
GaSe (mp-1943) <1 0 0> <0 0 1> 214.1
BN (mp-984) <0 0 1> <0 0 1> 240.8
BN (mp-984) <1 0 0> <0 0 1> 294.4
BN (mp-984) <1 0 1> <0 1 0> 220.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 187.3
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.

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Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
16
U Values
Mn: 3.9 eV
Co: 3.32 eV
Pseudopotentials
VASP PAW: Li_sv Ti_pv Mn_pv Co O
Final Energy/Atom
-7.4143 eV
Corrected Energy
-502.1616 eV
-502.1616 eV = -459.6843 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 17.1948 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)