material

Li3Sb

ID:

mp-7955

DOI:

10.17188/1307861


Tags: Lithium antimonide - alpha

Material Details

Final Magnetic Moment
0.000 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
-0.630 eV

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

Energy Above Hull / Atom
0.003 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
2.98 g/cm3

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

Decomposes To
Li3Sb
Band Gap
0.483 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 76.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 57.1
Au (mp-81) <1 1 1> <0 0 1> 0.000 361.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 76.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 76.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 57.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.003 133.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.005 352.3
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.007 217.7
Ge (mp-32) <1 1 0> <1 1 1> 0.008 140.9
Ag (mp-124) <1 1 1> <0 0 1> 0.010 361.9
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.011 274.0
GaAs (mp-2534) <1 1 0> <1 1 1> 0.011 140.9
Ge (mp-32) <1 1 1> <0 0 1> 0.012 57.1
InP (mp-20351) <1 1 1> <0 0 1> 0.015 247.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.016 76.2
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.018 140.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.018 247.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.020 304.8
PbSe (mp-2201) <1 0 0> <1 0 1> 0.021 348.3
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.021 211.3
GaSb (mp-1156) <1 0 0> <1 0 1> 0.021 348.3
CdSe (mp-2691) <1 0 0> <1 0 1> 0.023 348.3
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.025 217.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.028 152.4
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.034 281.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.035 152.4
C (mp-48) <0 0 1> <0 0 1> 0.037 133.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.043 304.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.044 304.8
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.046 217.7
GaN (mp-804) <0 0 1> <1 1 0> 0.047 135.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.048 78.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.050 304.8
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.054 348.3
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.055 281.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.057 117.4
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.057 274.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.059 152.4
InAs (mp-20305) <1 0 0> <1 0 1> 0.060 348.3
GaTe (mp-542812) <1 0 1> <1 0 0> 0.061 195.7
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.064 140.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.065 57.1
GaN (mp-804) <1 1 1> <1 1 0> 0.068 271.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.070 57.1
BN (mp-984) <1 1 1> <1 0 0> 0.076 274.0
Ni (mp-23) <1 0 0> <1 0 0> 0.079 234.9
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.084 304.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.085 352.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.086 266.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 15 1 0 0 0
15 73 1 0 0 0
1 1 71 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
14.4 -3 -0.2 0 0 0
-3 14.4 -0.2 0 0 0
-0.2 -0.2 14.1 0 0 0
0 0 0 63.8 0 0
0 0 0 0 63.8 0
0 0 0 0 0 34.7
Shear Modulus GV
25 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.17

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.41 -0.00 -0.00
-0.00 8.41 -0.00
-0.00 -0.00 8.06
Dielectric Tensor εij (total)
12.55 0.00 0.00
0.00 12.55 -0.00
0.00 -0.00 12.08
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.29
Polycrystalline dielectric constant εpoly
(total)
12.39
Refractive Index n
2.88
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sb
Final Energy/Atom
-3.0930 eV
Corrected Energy
-24.7440 eV
-24.7440 eV = -24.7440 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26879

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)