material

Li3Tc

ID:

mp-977230

DOI:

10.17188/1315543


Material Details

Final Magnetic Moment
1.738 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
0.623 eV

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

Energy Above Hull / Atom
0.623 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
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Ga2O3 (mp-886) <1 0 0> <0 0 1> -0.297 126.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> -0.266 126.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> -0.211 126.6
TiO2 (mp-390) <1 0 0> <0 0 1> -0.154 112.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> -0.134 211.0
CsI (mp-614603) <1 1 1> <0 0 1> -0.115 211.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> -0.107 84.4
ZnTe (mp-2176) <1 1 1> <0 0 1> -0.089 337.6
InAs (mp-20305) <1 1 1> <0 0 1> -0.082 337.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> -0.073 211.0
LiAlO2 (mp-3427) <1 1 0> <0 0 1> -0.068 140.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> -0.064 211.0
ZnO (mp-2133) <1 1 1> <0 0 1> -0.063 126.6
CdS (mp-672) <1 1 0> <1 0 0> -0.046 249.4
LiF (mp-1138) <1 1 0> <1 0 0> -0.039 93.5
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> -0.039 93.5
Ge (mp-32) <1 1 0> <1 0 0> -0.038 93.5
ZnSe (mp-1190) <1 1 1> <1 0 0> -0.033 342.9
GaAs (mp-2534) <1 1 0> <1 0 0> -0.031 93.5
C (mp-48) <1 0 0> <1 0 1> -0.031 136.8
Te2Mo (mp-602) <1 0 0> <1 0 1> -0.025 273.6
ZnSe (mp-1190) <1 1 0> <1 0 0> -0.025 93.5
WSe2 (mp-1821) <1 0 0> <1 0 0> -0.022 249.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> -0.021 249.4
TeO2 (mp-2125) <0 0 1> <0 0 1> -0.020 126.6
CdWO4 (mp-19387) <0 0 1> <1 0 1> -0.020 273.6
LaF3 (mp-905) <1 1 0> <0 0 1> -0.016 281.3
TiO2 (mp-2657) <1 0 1> <1 0 1> -0.013 102.6
KCl (mp-23193) <1 1 0> <1 0 1> -0.012 171.0
BN (mp-984) <1 1 0> <0 0 1> -0.009 168.8
MgF2 (mp-1249) <1 1 1> <1 0 1> -0.004 239.4
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.000 218.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.000 249.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.000 56.3
InAs (mp-20305) <1 1 0> <1 1 1> 0.001 323.9
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.001 307.8
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.001 323.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.004 211.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.005 351.6
SiC (mp-8062) <1 1 0> <1 1 1> 0.005 323.9
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.005 307.8
InP (mp-20351) <1 1 0> <1 0 0> 0.006 249.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.006 323.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.010 351.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.010 126.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.011 126.6
WS2 (mp-224) <1 0 0> <0 0 1> 0.014 323.5
InP (mp-20351) <1 0 0> <0 0 1> 0.014 70.3
GaSe (mp-1943) <1 0 0> <1 0 1> 0.015 68.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.018 88.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
15 59 34 0 0 0
59 15 34 -0 0 0
34 34 39 0 0 0
0 -0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
19.7 42.4 -54 0 0 0
42.4 19.7 -54 0 0 0
-54 -54 119.7 0 0 0
0 0 0 42.6 0 0
0 0 0 0 42.6 0
0 0 0 0 0 28.3
Shear Modulus GV
13 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.35

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
-3.3980 eV
Corrected Energy
-13.5919 eV
-13.5919 eV = -13.5919 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)