material

Li(TiSe2)3

ID:

mp-8132

DOI:

10.17188/1282217

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Lithium titanium selenide (.3/1/2)

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
Unknown
Formation Energy / Atom
-1.161 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
4.14 g/cm3

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

Decomposes To
Stable
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 33.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 210.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.002 33.2
Au (mp-81) <1 1 1> <0 0 1> 0.002 210.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.002 188.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 210.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.003 33.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.005 210.5
Ag (mp-124) <1 1 1> <0 0 1> 0.005 210.5
C (mp-48) <0 0 1> <0 0 1> 0.009 99.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.029 199.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.040 232.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.044 210.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.045 161.8
ZnO (mp-2133) <1 1 1> <0 0 1> 0.050 188.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.050 266.0
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.052 121.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.053 11.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.055 77.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.057 266.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.067 140.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.069 144.1
C (mp-66) <1 0 0> <0 0 1> 0.074 88.7
Al (mp-134) <1 1 1> <0 0 1> 0.085 343.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.086 299.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.092 55.4
ZnO (mp-2133) <1 1 0> <1 0 0> 0.095 242.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.095 144.1
BN (mp-984) <1 1 1> <0 0 1> 0.097 343.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.111 242.6
Cu (mp-30) <1 1 0> <1 0 1> 0.115 163.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.119 121.9
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.120 288.1
Si (mp-149) <1 1 1> <0 0 1> 0.127 210.5
Au (mp-81) <1 1 0> <0 0 1> 0.129 221.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.130 310.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.131 354.6
InSb (mp-20012) <1 1 0> <0 0 1> 0.133 310.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.134 210.5
Ag (mp-124) <1 1 0> <0 0 1> 0.144 221.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.144 343.5
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.145 163.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.150 161.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.153 266.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.154 77.6
C (mp-48) <1 0 1> <0 0 1> 0.160 277.0
SiC (mp-7631) <1 0 1> <0 0 1> 0.162 188.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.162 266.0
GaN (mp-804) <1 1 1> <0 0 1> 0.176 155.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.177 77.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 25 6 0 0 0
25 104 6 -0 -0 0
6 6 12 0 -0 0
0 -0 0 4 0 -0
0 -0 -0 0 4 0
0 0 0 -0 0 40
Compliance Tensor Sij (10-12Pa-1)
10.4 -2.3 -3.8 -1.2 0 0
-2.3 10.4 -3.8 1.2 0 0
-3.8 -3.8 86.7 0 0 0
-1.2 1.2 0 282.9 0 0
0 0 0 0 282.9 -2.4
0 0 0 0 -2.4 25.3
Shear Modulus GV
22 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
12.94
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ti_pv Se
Final Energy/Atom
-5.8147 eV
Corrected Energy
-58.1467 eV
-58.1467 eV = -58.1467 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31343

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)