material

Li3Tc

ID:

mp-976334

DOI:

10.17188/1315188


Material Details

Final Magnetic Moment
2.070 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
0.614 eV

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

Energy Above Hull / Atom
0.614 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
3.30 g/cm3

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

Decomposes To
Tc + Li
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 308.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 38.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.001 308.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.001 54.4
CdSe (mp-2691) <1 1 1> <1 1 1> 0.001 66.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 38.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 54.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.003 163.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.004 346.5
CdS (mp-672) <0 0 1> <1 1 1> 0.004 200.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.004 38.5
C (mp-66) <1 1 0> <1 1 0> 0.004 54.4
BN (mp-984) <0 0 1> <1 1 1> 0.004 266.7
C (mp-66) <1 1 1> <1 1 1> 0.004 66.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.004 54.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.005 66.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.006 66.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.007 38.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.008 154.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.009 54.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.009 66.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.009 66.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.009 66.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.009 38.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.010 38.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.011 308.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.011 54.4
PbSe (mp-2201) <1 1 1> <1 1 1> 0.011 66.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.011 115.5
AlN (mp-661) <0 0 1> <1 0 0> 0.011 269.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.012 54.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.012 66.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.013 308.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.013 308.0
Mg (mp-153) <0 0 1> <1 0 0> 0.013 308.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.013 192.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.020 200.0
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.020 192.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.021 163.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.022 308.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.023 217.8
Ag (mp-124) <1 0 0> <1 0 0> 0.024 154.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.025 192.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.025 200.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.026 154.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.026 192.5
Al (mp-134) <1 1 1> <1 1 1> 0.028 200.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.028 200.0
Ag (mp-124) <1 1 0> <1 1 0> 0.029 217.8
Ag (mp-124) <1 1 1> <1 1 1> 0.030 266.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
46 31 31 0 0 0
31 46 31 0 0 0
31 31 46 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
48.7 -19.7 -19.7 0 0 0
-19.7 48.7 -19.7 0 0 0
-19.7 -19.7 48.7 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 30
Shear Modulus GV
23 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
3.33
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Tc_pv
Final Energy/Atom
-3.4069 eV
Corrected Energy
-13.6275 eV
-13.6275 eV = -13.6275 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)